361

100

217

103 C36H86O11Si8

129 169
50

271
437

319

0
70 140 210 280 350 420 490 560 630 700 770 840 910
(gmd_20111121_var5_alk) M000044_A264001-101-xxx_NA_2622,87_TRUE_VAR5_ALK_Sucrose (8TMS)

Name: M000044_A264001-101-xxx_NA_2622,87_TRUE_VAR5_ALK_Sucrose (8TMS)

Formula: C36H86O11Si8
MW: 918 NIST#: 2281 ID#: 1916 DB: gmd_20111121_var5_alk
Comment: consensus spectrum of 29 spectra per analyte, MPIMP ID and isotopomer, with majority threshold =
60%
10 largest peaks:
361 999 | 217 840 | 103 708 | 129 523 | 169 508 |
362 419 | 271 273 | 363 218 | 218 212 | 243 210 |
166 m/z Values and Intensities:
70 8 | 71 11 | 72 57 | 76 18 | 77 26 |
81 69 | 82 10 | 83 24 | 85 21 | 87 22 |
88 13 | 89 50 | 97 12 | 99 23 | 101 57 |
102 33 | 103 708 | 104 70 | 105 33 | 109 40 |
111 18 | 113 34 | 114 8 | 115 24 | 116 26 |
117 163 | 118 18 | 119 21 | 125 7 | 127 21 |
129 523 | 130 69 | 131 106 | 132 17 | 133 162 |
134 24 | 135 18 | 139 16 | 140 5 | 141 25 |
142 24 | 143 92 | 144 13 | 145 25 | 150 14 |
151 13 | 153 19 | 154 6 | 155 78 | 156 15 |
157 99 | 158 14 | 159 16 | 161 10 | 163 19 |
164 3 | 167 7 | 169 508 | 170 74 | 171 42 |
172 6 | 173 19 | 174 5 | 175 17 | 177 19 |
181 10 | 182 4 | 183 33 | 184 5 | 185 10 |
187 7 | 189 109 | 190 26 | 191 174 | 192 32 |
193 17 | 199 16 | 201 11 | 202 6 | 203 41 |
204 93 | 205 78 | 206 20 | 207 20 | 208 4 |
215 35 | 216 12 | 217 840 | 218 212 | 219 98 |
220 17 | 221 42 | 222 10 | 223 6 | 227 13 |
228 4 | 229 56 | 230 66 | 231 49 | 232 16 |
233 18 | 234 6 | 239 4 | 241 16 | 242 6 |
243 210 | 244 52 | 245 58 | 246 15 | 247 18 |
248 4 | 255 9 | 257 61 | 258 14 | 259 26 |
260 6 | 263 4 | 265 5 | 271 273 | 272 65 |
273 38 | 274 8 | 275 4 | 277 5 | 289 5 |
291 25 | 292 8 | 293 11 | 294 4 | 303 7 |
304 5 | 305 26 | 306 11 | 307 7 | 317 10 |
318 6 | 319 100 | 320 39 | 321 17 | 322 5 |
331 48 | 332 20 | 333 12 | 334 4 | 345 14 |
 346 6 | 347 11 | 348 4 | 349 3 | 360 41 |
361 999 | 362 419 | 363 218 | 364 51 | 365 15 |
435 7 | 436 14 | 437 204 | 438 87 | 439 46 |
440 13 | 441 5 | 450 14 | 451 86 | 452 39 |
453 19 |
Synonyms:
1.MST N: Sucrose (8TMS)
2.RI: 2622,87
3.RI VAR5 ALK: TRUE
4.MST: A264001-101
5.MST ISOTOPE: 101
6.MST ID: A264001-101-xxx_
7.MST SEL MASS: 437|451|361|319|157
8.METB: M000044_DL-_correct
9.METB N: 2-(3,4-Dihydroxy-2,5-bis-hydroxymethyl-tetrahydro-furan-2-yloxy)-6-hydroxymethyl-tetrahydro-pyran
-3,4,5-triol
10.METB N: 2-beta-D-Fructofuranosyl-1-alpha-D-glucopyranoside
11.METB N: alpha-D-Glc-(1->2)-beta-D-Fru
12.METB N: beta-D-Fructofuranosyl-alpha-D-glucopyranoside
13.METB N: beta-D-Fruf-2,1-alpha-D-Glcp
14.METB N: D()-Saccharose
15.METB N: Sucrose
16.METB CAS: 57-50-1
17.METB KEGG: C00089
18.METB MAPMAN: sucrose
19.METB InChI: InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4
-11,13-20H,1-3H2
20.METB InChIKey: CZMRCDWAGMRECN-UHFFFAOYSA-N
21.METB CLASS: Sugar (Disaccharide)
22.GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/19eba91e-4d0e-493e-8297-3466769c0c1b.aspx
23.GMD VERS: 21.Nov.2011 21:56 hummel
 361
100

191

C36H86O11Si8

50 103 217
129
169

271

81 331
435
0
70 140 210 280 350 420 490 560 630 700 770 840 910
(gmd_20111121_var5_alk) M000671_A274002-101-xxx_NA_2726,3_TRUE_VAR5_ALK_Trehalose, alpha,alpha'-, D- (8TMS)

Name: M000671_A274002-101-xxx_NA_2726,3_TRUE_VAR5_ALK_Trehalose, alpha,alpha'-, D- (8TMS)

Formula: C36H86O11Si8
MW: 918 NIST#: 2382 ID#: 2011 DB: gmd_20111121_var5_alk
Comment: consensus spectrum of 22 spectra per analyte, MPIMP ID and isotopomer, with majority threshold =
60%
10 largest peaks:
361 999 | 191 803 | 217 475 | 103 459 | 129 394 |
362 335 | 169 324 | 204 261 | 271 177 | 243 166 |
139 m/z Values and Intensities:
76 13 | 81 49 | 83 14 | 85 17 | 87 14 |
89 34 | 97 10 | 99 15 | 101 37 | 103 459 |
104 45 | 105 22 | 109 28 | 111 14 | 113 29 |
114 7 | 115 19 | 116 29 | 117 138 | 118 17 |
119 17 | 127 15 | 129 394 | 130 48 | 131 81 |
132 14 | 133 110 | 134 17 | 135 13 | 139 12 |
141 13 | 142 14 | 143 56 | 144 10 | 145 19 |
150 11 | 151 8 | 153 15 | 154 5 | 155 68 |
156 14 | 157 59 | 158 9 | 159 12 | 161 8 |
163 14 | 169 324 | 170 53 | 171 30 | 172 4 |
173 21 | 174 5 | 175 13 | 177 14 | 181 6 |
183 16 | 187 6 | 189 92 | 190 25 | 191 803 |
192 142 | 193 67 | 194 8 | 199 12 | 201 7 |
202 6 | 203 34 | 204 261 | 205 100 | 206 34 |
207 22 | 208 4 | 215 15 | 217 475 | 218 116 |
219 54 | 220 11 | 221 35 | 222 8 | 223 5 |
227 12 | 229 42 | 230 22 | 231 34 | 232 10 |
233 22 | 234 7 | 241 17 | 242 7 | 243 166 |
244 41 | 245 40 | 246 9 | 247 11 | 255 6 |
257 17 | 258 5 | 259 15 | 260 4 | 263 13 |
264 4 | 265 10 | 271 177 | 272 43 | 273 23 |
274 4 | 279 10 | 287 4 | 289 4 | 290 11 |
291 30 | 292 10 | 293 6 | 304 4 | 305 29 |
306 12 | 307 7 | 317 11 | 318 6 | 319 61 |
320 22 | 321 11 | 331 70 | 332 29 | 333 16 |
334 5 | 345 9 | 346 4 | 361 999 | 362 335 |
363 160 | 364 37 | 365 9 | 377 8 | 378 3 |
435 8 | 436 4 | 451 7 | 463 4 |
Synonyms:
1.MST N: Trehalose, alpha,alpha'-, D- (8TMS)
2.RI: 2726,3
3.RI VAR5 ALK: TRUE
4.MST: A274002-101
5.MST ISOTOPE: 101
6.MST ID: A274002-101-xxx_
7.MST SEL MASS: 191|169|361|243|331
8.METB: M000671_D-, alpha-, D- alpha'-_preferred
9.METB N: 1-alpha-D-Glucopyranosyl-1-alpha-D-glucopyranoside
10.METB N: alpha,alpha-trehalose
11.METB N: alpha,alpha'-Trehalose
12.METB N: alpha-D-Glcp-(1<->1)-alpha-D-Glcp
13.METB N: alpha-D-Glcp-1,1-alpha-D-Glcp
14.METB N: alpha-D-glucopyranosyl alpha-D-glucopyranoside
15.METB N: alpha-D-glucopyranosyl-alpha-D-glucopyranoside
16.METB N: alpha-D-Trehalose
17.METB N: alpha-trehalose
18.METB N: D-(+)-trehalose
19.METB N: ergot sugar
20.METB N: mycose
21.METB N: TREHALOSE
22.METB N: Trehalose, alpha,alpha'-
23.METB CAS: 99-20-7
24.METB KEGG: C01083
25.METB MAPMAN: trehalose
26.METB InChI: InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3
-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
27.METB InChIKey: HDTRYLNUVZCQOY-LIZSDCNHSA-N
28.METB CLASS: Sugar (Disaccharide)
29.METB: M000671_DL-_correct
30.METB N: 1-alpha-D-Glucopyranosyl-1-alpha-D-glucopyranoside
31.METB N: alpha,alpha-trehalose
32.METB N: alpha,alpha'-Trehalose
33.METB N: alpha-D-Glcp-(1<->1)-alpha-D-Glcp
34.METB N: alpha-D-Glcp-1,1-alpha-D-Glcp
35.METB N: alpha-D-glucopyranosyl alpha-D-glucopyranoside
36.METB N: alpha-D-glucopyranosyl-alpha-D-glucopyranoside
37.METB N: alpha-D-Trehalose
38.METB N: alpha-trehalose
39.METB N: D-(+)-trehalose
40.METB N: ergot sugar
41.METB N: mycose
42.METB N: TREHALOSE
43.METB N: Trehalose, alpha,alpha'-
44.METB KEGG: C01083
45.METB MAPMAN: trehalose
46.METB InChI: InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3
-20H,1-2H2
47.METB InChIKey: HDTRYLNUVZCQOY-UHFFFAOYSA-N
48.METB CLASS: Sugar (Disaccharide)
49.GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1a695ffd-3a06-4b79-a4c1-a600d9563358.aspx
50.GMD VERS: 21.Nov.2011 21:56 hummel
 191
100

C36H86O11Si8

217
361
103
50
169

271

435 525 565

0
80 150 220 290 360 430 500 570 640 710 780 850 920
(gmd_20111121_var5_alk) M000672_A274008-101-xxx_NA_2742,75_TRUE_VAR5_ALK_Trehalose, alpha,beta- (8TMS)

Name: M000672_A274008-101-xxx_NA_2742,75_TRUE_VAR5_ALK_Trehalose, alpha,beta- (8TMS)

Formula: C36H86O11Si8
MW: 918 NIST#: 2388 ID#: 2017 DB: gmd_20111121_var5_alk
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold =
60%
10 largest peaks:
191 999 | 217 595 | 361 547 | 103 501 | 129 488 |
169 423 | 204 414 | 271 209 | 243 198 | 362 195 |
294 m/z Values and Intensities:
85 25 | 86 5 | 87 29 | 88 8 | 89 52 |
90 5 | 91 5 | 92 2 | 93 3 | 94 2 |
95 6 | 96 2 | 97 14 | 98 4 | 99 28 |
100 4 | 101 71 | 102 16 | 103 501 | 104 48 |
105 22 | 106 1 | 107 1 | 109 30 | 110 2 |
111 23 | 112 3 | 113 31 | 114 8 | 115 29 |
116 31 | 117 147 | 118 17 | 119 19 | 120 2 |
121 2 | 122 1 | 123 1 | 124 1 | 125 5 |
126 1 | 127 15 | 128 6 | 129 488 | 130 60 |
131 101 | 132 19 | 133 134 | 134 20 | 135 15 |
136 2 | 137 1 | 138 1 | 139 14 | 140 4 |
141 15 | 142 15 | 143 77 | 144 11 | 145 22 |
146 5 | 150 15 | 151 8 | 152 2 | 153 19 |
154 6 | 155 84 | 156 16 | 157 80 | 158 12 |
159 15 | 160 3 | 161 9 | 162 2 | 163 18 |
164 3 | 165 2 | 166 1 | 167 7 | 168 2 |
169 423 | 170 70 | 171 36 | 172 5 | 173 30 |
174 6 | 175 16 | 176 4 | 177 15 | 178 3 |
179 2 | 180 1 | 181 7 | 182 2 | 183 20 |
184 3 | 185 6 | 186 2 | 187 6 | 188 2 |
189 104 | 190 29 | 191 999 | 192 174 | 193 83 |
194 10 | 195 3 | 196 1 | 197 3 | 198 1 |
199 12 | 200 2 | 201 9 | 202 5 | 203 35 |
204 414 | 205 140 | 206 48 | 207 21 | 208 4 |
209 2 | 210 1 | 211 2 | 212 1 | 213 2 |
214 1 | 215 17 | 216 7 | 217 595 | 218 148 |
219 66 | 220 12 | 221 31 | 222 7 | 223 4 |
224 1 | 225 1 | 226 1 | 227 14 | 228 5 |
229 52 | 230 27 | 231 38 | 232 11 | 233 34 |
 234 10 | 235 4 | 236 2 | 237 1 | 238 1 |
239 3 | 240 1 | 241 22 | 242 9 | 243 198 |
244 54 | 245 53 | 246 12 | 247 14 | 248 3 |
249 2 | 250 1 | 251 1 | 252 1 | 253 1 |
254 1 | 255 8 | 256 3 | 257 19 | 258 5 |
259 19 | 260 5 | 261 3 | 262 2 | 263 18 |
264 4 | 265 8 | 266 2 | 267 2 | 268 1 |
269 1 | 270 2 | 271 209 | 272 53 | 273 29 |
274 5 | 275 3 | 276 1 | 277 2 | 278 3 |
279 9 | 280 3 | 281 2 | 282 1 | 283 1 |
285 1 | 286 1 | 287 6 | 288 2 | 289 4 |
290 6 | 291 24 | 292 8 | 293 5 | 294 2 |
295 1 | 297 1 | 298 1 | 300 1 | 301 1 |
302 1 | 303 2 | 304 4 | 305 29 | 306 12 |
307 7 | 308 2 | 309 1 | 310 1 | 311 1 |
312 1 | 313 1 | 314 1 | 315 1 | 316 1 |
317 9 | 318 6 | 319 55 | 320 23 | 321 10 |
322 3 | 323 2 | 324 1 | 325 1 | 326 1 |
327 1 | 329 1 | 330 2 | 331 56 | 332 37 |
333 17 | 334 6 | 335 2 | 336 1 | 337 1 |
343 1 | 344 1 | 345 6 | 346 4 | 347 3 |
348 1 | 349 1 | 350 1 | 359 2 | 360 21 |
361 547 | 362 195 | 363 98 | 364 23 | 365 6 |
366 2 | 367 1 | 373 2 | 374 1 | 377 5 |
378 3 | 379 2 | 380 1 | 381 1 | 393 1 |
405 1 | 406 1 | 407 1 | 408 1 | 421 1 |
433 1 | 434 1 | 435 6 | 436 3 | 437 2 |
438 1 | 450 1 | 451 5 | 452 2 | 453 1 |
463 3 | 464 2 | 465 1 | 466 1 | 525 1 |
539 1 | 565 1 | 566 1 | 567 1 |
Synonyms:
1.MST N: Trehalose, alpha,beta- (8TMS)
2.RI: 2742,75
3.RI VAR5 ALK: TRUE
4.MST: A274008-101
5.MST ISOTOPE: 101
6.MST ID: A274008-101-xxx_
7.MST SEL MASS: 191|169|361|243|331
8.METB: M000672_DL-_correct
9.METB N: 1-alpha-D-Glucopyranosyl-1-beta-D-glucopyranoside
10.METB N: alpha,beta-Trehalose
11.METB N: alpha-D-Glcp-1,1-beta-D-Glcp
12.METB N: Neotrehalose
13.METB N: Trehalose, alpha,beta-
14.METB CAS: 585-91-1
15.METB KEGG: C01083
16.METB InChI: InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3
-20H,1-2H2
17.METB InChIKey: HDTRYLNUVZCQOY-UHFFFAOYSA-N
18.METB CLASS: Sugar (Disaccharide)
19.GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/85d7545d-e587-46f1-a760-200ff4eb770f.aspx
20.GMD VERS: 21.Nov.2011 21:56 hummel
 204
100

C39H94O12Si9

50

129

169
243
305 361 401 451 495 537
0
70 150 230 310 390 470 550 630 710 790 870 950
(gmd_20111121_var5_alk) M001097_A274011-101-xxx_NA_2745,3_TRUE_VAR5_ALK_Lactobionic acid (TMS) BP

Name: M001097_A274011-101-xxx_NA_2745,3_TRUE_VAR5_ALK_Lactobionic acid (TMS) BP

Formula: C39H94O12Si9
MW: 1006 NIST#: 2391 ID#: 2020 DB: gmd_20111121_var5_alk
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold =
60%
10 largest peaks:
204 999 | 129 322 | 103 314 | 217 249 | 205 206 |
117 123 | 133 118 | 169 107 | 206 92 | 143 81 |
281 m/z Values and Intensities:
70 12 | 71 12 | 72 41 | 76 25 | 77 24 |
78 2 | 79 8 | 80 2 | 81 59 | 82 6 |
83 11 | 84 3 | 85 16 | 86 4 | 87 14 |
88 6 | 89 41 | 90 4 | 91 4 | 92 1 |
93 1 | 94 2 | 95 4 | 96 1 | 97 19 |
98 3 | 99 18 | 100 3 | 101 60 | 102 42 |
103 314 | 104 31 | 105 17 | 106 1 | 107 3 |
108 1 | 109 11 | 110 1 | 111 15 | 112 2 |
113 23 | 114 4 | 115 22 | 116 27 | 117 123 |
118 14 | 119 17 | 120 2 | 121 2 | 123 1 |
124 1 | 125 5 | 126 2 | 127 15 | 128 4 |
129 322 | 130 56 | 131 74 | 132 12 | 133 118 |
134 17 | 135 13 | 136 2 | 137 2 | 138 1 |
139 4 | 140 2 | 141 12 | 142 11 | 143 81 |
144 11 | 145 20 | 146 4 | 150 8 | 151 7 |
152 1 | 153 11 | 154 4 | 155 36 | 156 8 |
157 45 | 158 7 | 159 9 | 160 2 | 161 8 |
162 2 | 163 11 | 164 2 | 165 1 | 168 1 |
169 107 | 170 18 | 171 20 | 172 3 | 173 11 |
174 2 | 175 9 | 176 2 | 177 11 | 178 2 |
179 2 | 180 1 | 181 2 | 182 1 | 183 7 |
184 2 | 185 4 | 186 1 | 187 4 | 188 1 |
189 53 | 190 15 | 191 70 | 192 13 | 193 7 |
194 1 | 195 3 | 196 1 | 197 12 | 198 3 |
199 7 | 200 2 | 201 7 | 202 2 | 203 18 |
204 999 | 205 206 | 206 92 | 207 21 | 208 4 |
209 2 | 210 1 | 211 2 | 212 1 | 213 1 |
215 10 | 216 4 | 217 249 | 218 61 | 219 32 |
220 19 | 221 21 | 222 5 | 223 3 | 224 1 |
 225 1 | 227 4 | 228 1 | 229 16 | 230 17 |
231 27 | 232 8 | 233 11 | 234 3 | 235 4 |
236 1 | 237 1 | 239 1 | 241 3 | 242 2 |
243 48 | 244 13 | 245 18 | 246 5 | 247 5 |
248 2 | 249 1 | 250 1 | 251 1 | 255 2 |
256 1 | 257 12 | 258 3 | 259 31 | 260 7 |
261 4 | 262 1 | 263 2 | 264 1 | 265 2 |
266 1 | 267 1 | 269 2 | 270 1 | 271 26 |
272 7 | 273 7 | 274 2 | 275 1 | 277 1 |
278 1 | 279 1 | 285 1 | 286 1 | 287 4 |
288 1 | 289 2 | 290 1 | 291 8 | 292 10 |
293 4 | 294 2 | 295 1 | 303 1 | 304 2 |
305 18 | 306 7 | 307 4 | 308 1 | 309 1 |
311 1 | 313 1 | 315 1 | 316 1 | 317 8 |
318 4 | 319 17 | 320 6 | 321 3 | 322 1 |
331 11 | 332 8 | 333 9 | 334 3 | 335 2 |
336 1 | 337 1 | 343 1 | 345 3 | 346 1 |
347 2 | 348 1 | 349 2 | 350 1 | 351 4 |
352 1 | 353 1 | 358 1 | 359 14 | 360 7 |
361 37 | 362 12 | 363 6 | 364 2 | 365 1 |
376 1 | 377 9 | 378 4 | 379 2 | 380 1 |
393 1 | 394 1 | 395 1 | 401 1 | 405 1 |
407 1 | 408 1 | 427 1 | 433 1 | 435 1 |
450 1 | 451 6 | 452 3 | 453 2 | 454 1 |
466 1 | 467 2 | 468 1 | 469 1 | 494 3 |
495 18 | 496 11 | 497 5 | 498 2 | 499 1 |
536 1 | 537 4 | 538 3 | 539 3 | 540 2 |
541 1 |
Synonyms:
1.MST N: Lactobionic acid (TMS) BP
2.RI: 2745,3
3.RI VAR5 ALK: TRUE
4.MST: A274011-101
5.MST ISOTOPE: 101
6.MST ID: A274011-101-xxx_
7.MST SEL MASS: NA
8.METB: M001097_NA_correct
9.METB N: 4-(beta-D-Galactosido)-D-gluconic acid
10.METB N: 4-O-beta-D-galactopyranosyl-D-gluconic acid
11.METB N: lactobionic acid
12.METB N: Lactobionic acid
13.METB InChI: InChI=1S/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23
-12/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4-,5+,6+,7-,8-,9-,10-,12+/m1/s1
14.METB InChIKey: JYTUSYBCFIZPBE-AMTLMPIISA-N
15.GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/fb6e44a5-fed7-4915-8006-709a4b569629.aspx
16.GMD VERS: 21.Nov.2011 21:56 hummel
 191
100

C36H86O11Si8

217
50 129 361

169

271

435
0
70 140 210 280 350 420 490 560 630 700 770 840 910
(gmd_20111121_var5_alk) M001142_A275017-101-xxx_NA_2756,83_TRUE_VAR5_ALK_Trehalose, beta,beta'- (8TMS)

Name: M001142_A275017-101-xxx_NA_2756,83_TRUE_VAR5_ALK_Trehalose, beta,beta'- (8TMS)

Formula: C36H86O11Si8
MW: 918 NIST#: 2409 ID#: 2036 DB: gmd_20111121_var5_alk
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold =
60%
10 largest peaks:
191 999 | 217 555 | 361 482 | 129 464 | 103 458 |
204 428 | 169 345 | 271 188 | 192 184 | 243 178 |
269 m/z Values and Intensities:
70 4 | 71 7 | 72 28 | 76 9 | 77 5 |
80 1 | 81 43 | 82 4 | 83 11 | 84 1 |
85 14 | 86 2 | 87 11 | 88 3 | 89 26 |
90 2 | 91 2 | 93 1 | 94 1 | 95 2 |
97 8 | 98 2 | 99 13 | 100 2 | 101 39 |
102 10 | 103 458 | 104 44 | 105 21 | 106 1 |
107 1 | 109 26 | 110 2 | 111 11 | 112 2 |
113 29 | 114 7 | 115 18 | 116 32 | 117 124 |
118 14 | 119 17 | 120 2 | 121 1 | 123 1 |
124 1 | 125 3 | 126 2 | 127 13 | 128 6 |
129 464 | 130 57 | 131 95 | 132 19 | 133 118 |
134 18 | 135 13 | 136 2 | 137 1 | 138 1 |
139 12 | 140 3 | 141 13 | 142 12 | 143 69 |
144 10 | 145 19 | 146 4 | 150 12 | 151 8 |
152 2 | 153 16 | 154 5 | 155 72 | 156 13 |
157 77 | 158 12 | 159 14 | 160 3 | 161 9 |
162 2 | 163 17 | 164 3 | 165 2 | 166 1 |
167 4 | 168 2 | 169 345 | 170 57 | 171 30 |
172 4 | 173 23 | 174 5 | 175 13 | 176 3 |
177 12 | 178 2 | 179 2 | 180 1 | 181 6 |
182 2 | 183 16 | 184 3 | 185 5 | 186 1 |
187 5 | 188 2 | 189 91 | 190 25 | 191 999 |
192 184 | 193 88 | 194 11 | 195 4 | 196 1 |
197 3 | 198 1 | 199 10 | 200 2 | 201 7 |
202 5 | 203 30 | 204 428 | 205 137 | 206 49 |
207 21 | 208 5 | 209 2 | 210 1 | 211 2 |
212 1 | 213 2 | 214 1 | 215 15 | 216 6 |
217 555 | 218 147 | 219 64 | 220 13 | 221 26 |
222 6 | 223 4 | 224 1 | 225 1 | 227 13 |
 228 4 | 229 48 | 230 25 | 231 34 | 232 10 |
233 32 | 234 10 | 235 4 | 236 1 | 237 1 |
238 1 | 239 3 | 240 1 | 241 18 | 242 8 |
243 178 | 244 49 | 245 47 | 246 11 | 247 13 |
248 3 | 249 2 | 250 1 | 251 1 | 252 1 |
253 1 | 254 1 | 255 7 | 256 3 | 257 16 |
258 5 | 259 17 | 260 5 | 261 3 | 262 1 |
263 16 | 264 4 | 265 6 | 266 2 | 267 1 |
269 1 | 270 2 | 271 188 | 272 47 | 273 26 |
274 5 | 275 3 | 276 1 | 277 3 | 278 2 |
279 10 | 280 3 | 281 2 | 283 1 | 285 1 |
287 5 | 288 2 | 289 3 | 290 7 | 291 17 |
292 6 | 293 5 | 294 2 | 295 1 | 301 1 |
303 2 | 304 3 | 305 24 | 306 10 | 307 6 |
308 2 | 309 1 | 310 1 | 313 1 | 315 1 |
316 1 | 317 7 | 318 5 | 319 46 | 320 19 |
321 9 | 322 3 | 323 1 | 324 1 | 325 1 |
329 1 | 330 1 | 331 48 | 332 31 | 333 15 |
334 5 | 335 2 | 336 1 | 344 1 | 345 6 |
346 4 | 347 2 | 348 1 | 349 1 | 350 1 |
359 1 | 360 14 | 361 482 | 362 171 | 363 87 |
364 21 | 365 6 | 366 1 | 373 1 | 377 3 |
378 3 | 379 2 | 380 1 | 393 1 | 405 1 |
435 5 | 436 2 | 437 1 | 450 1 | 451 2 |
452 1 | 453 1 | 463 1 | 464 1 |
Synonyms:
1.MST N: Trehalose, beta,beta'- (8TMS)
2.RI: 2756,83
3.RI VAR5 ALK: TRUE
4.MST: A275017-101
5.MST ISOTOPE: 101
6.MST ID: A275017-101-xxx_
7.MST SEL MASS: NA
8.METB: M001142_NA_correct
9.METB N: beta,beta-trehalose
10.METB N: beta-D-Glcp-(1<->1)-beta-D-Glcp
11.METB N: beta-D-glucopyranosyl beta-D-glucopyranoside
12.METB N: Trehalose, beta,beta
13.METB KEGG: C01083
14.METB InChI: InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3
-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11+,12+/m1/s1
15.METB InChIKey: HDTRYLNUVZCQOY-NCFXGAEVSA-N
16.GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e5f4e7e7-507c-4148-89e0-589841f2965f.aspx
17.GMD VERS: 21.Nov.2011 21:56 hummel
 204
100

C39H96O11Si9

103
50

361

169 319
451
525
566
0
70 150 230 310 390 470 550 630 710 790 870 950
(gmd_20111121_var5_alk) M999999_A276006-101-xxx_NA_2740,64_TRUE_VAR5_ALK_Lactitol (9TMS)

Name: M999999_A276006-101-xxx_NA_2740,64_TRUE_VAR5_ALK_Lactitol (9TMS)

Formula: C39H96O11Si9
MW: 992 NIST#: 2417 ID#: 2043 DB: gmd_20111121_var5_alk
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold =
60%
10 largest peaks:
204 999 | 217 677 | 205 537 | 103 525 | 117 378 |
361 338 | 129 327 | 191 258 | 345 184 | 218 170 |
216 m/z Values and Intensities:
70 4 | 76 7 | 77 4 | 79 2 | 81 29 |
82 2 | 83 5 | 85 10 | 87 13 | 88 9 |
89 62 | 90 5 | 91 3 | 95 5 | 97 21 |
98 3 | 99 10 | 101 51 | 102 11 | 103 525 |
104 47 | 105 23 | 106 1 | 109 9 | 111 9 |
113 16 | 114 3 | 115 13 | 116 30 | 117 378 |
118 36 | 119 23 | 120 2 | 125 3 | 127 12 |
128 4 | 129 327 | 130 38 | 131 65 | 132 12 |
133 117 | 134 16 | 135 11 | 139 4 | 140 2 |
141 12 | 142 13 | 143 96 | 144 13 | 145 18 |
146 4 | 150 11 | 151 7 | 153 9 | 154 3 |
155 49 | 156 11 | 157 44 | 158 7 | 159 11 |
161 11 | 162 2 | 163 18 | 164 3 | 165 2 |
167 10 | 168 2 | 169 136 | 170 20 | 171 14 |
172 2 | 173 10 | 174 3 | 175 17 | 176 3 |
177 12 | 178 2 | 179 2 | 181 2 | 183 48 |
184 7 | 185 5 | 187 6 | 189 94 | 190 17 |
191 258 | 192 43 | 193 20 | 194 3 | 195 3 |
197 2 | 199 4 | 201 6 | 202 2 | 203 26 |
204 999 | 205 537 | 206 160 | 207 50 | 208 7 |
209 3 | 215 14 | 216 5 | 217 677 | 218 170 |
219 72 | 220 12 | 221 34 | 222 6 | 223 4 |
227 4 | 228 1 | 229 23 | 230 14 | 231 129 |
232 26 | 233 45 | 234 9 | 235 4 | 239 4 |
240 1 | 241 7 | 242 3 | 243 77 | 244 18 |
245 17 | 246 5 | 247 8 | 248 2 | 249 1 |
255 40 | 256 9 | 257 18 | 258 3 | 259 24 |
260 5 | 261 3 | 263 3 | 265 7 | 266 3 |
271 46 | 272 11 | 273 19 | 274 3 | 275 3 |
 277 7 | 278 4 | 279 4 | 289 4 | 291 25 |
292 7 | 293 4 | 303 4 | 304 3 | 305 52 |
306 17 | 307 30 | 308 8 | 309 4 | 317 15 |
318 5 | 319 118 | 320 34 | 321 17 | 322 4 |
329 3 | 330 2 | 331 56 | 332 20 | 333 13 |
334 3 | 335 2 | 344 3 | 345 184 | 346 57 |
347 29 | 348 6 | 349 4 | 359 9 | 360 7 |
361 338 | 362 104 | 363 48 | 364 8 | 393 3 |
405 2 | 407 3 | 409 6 | 410 3 | 419 12 |
420 5 | 421 13 | 422 6 | 423 4 | 433 3 |
435 8 | 436 6 | 437 3 | 449 2 | 450 3 |
451 69 | 452 28 | 453 15 | 454 5 | 525 41 |
526 21 | 527 12 | 528 6 | 539 10 | 540 5 |
541 4 | 566 11 | 567 6 | 568 4 | 595 9 |
596 8 |
Synonyms:
1.MST N: Lactitol (9TMS)
2.RI: 2740,64
3.RI VAR5 ALK: TRUE
4.MST: A276006-101
5.MST ISOTOPE: 101
6.MST ID: A276006-101-xxx_
7.MST SEL MASS: 204|361|345|525|305
8.METB: M000787_D-_preferred
9.METB N: (2S,3R,4R,5R)-4-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)
hexane-1,2,3,5,6-pentaol
10.METB N: 1-alpha-D-Glucosyl-4-D-glucitol
11.METB N: 1-beta-D-Galactosyl-4-D-glucitol
12.METB N: Lactitol
13.METB N: Maltitol
14.METB CAS: 585-86-4
15.METB KEGG: C00185
16.METB InChI: InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4
-21H,1-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1
17.METB InChIKey: VQHSOMBJVWLPSR-JVCRWLNRSA-N
18.METB CLASS: Conjugate (Hexosyl, Hexitol)
19.METB: M000058_DL-_correct
20.METB N: (2S,3R,4R,5R)-4-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2
-yloxy)hexane-1,2,3,5,6-pentaol
21.METB N: 1-alpha-D-Glucosyl-4-D-glucitol
22.METB N: 1-beta-D-Galactosyl-4-D-glucitol
23.METB N: Lactitol
24.METB N: Maltitol
25.METB KEGG: C00185
26.METB MAPMAN: Maltitol
27.METB InChI: InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4
-21H,1-3H2
28.METB InChIKey: VQHSOMBJVWLPSR-UHFFFAOYSA-N
29.METB CLASS: Conjugate (Hexosyl, Hexitol)
30.METB: M000787_L-_rare
31.METB N: (2S,3R,4R,5R)-4-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2
-yloxy)hexane-1,2,3,5,6-pentaol
32.METB N: 1-alpha-D-Glucosyl-4-D-glucitol
33.METB N: 1-beta-D-Galactosyl-4-D-glucitol
34.METB N: Lactitol
35.METB N: Maltitol
36.METB KEGG: C00185
37.METB InChI: InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4
-21H,1-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m1/s1
38.METB InChIKey: VQHSOMBJVWLPSR-MDKANVAPSA-N
39.METB CLASS: Conjugate (Hexosyl, Hexitol)
40.GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0fe9da40-60f6-4731-a000-cbc52d5c3a8e.aspx
41.GMD VERS: 21.Nov.2011 21:56 hummel
 204
100

Si
Si O

O O
Si

O O
50 O
Si Si
O
O
Si

361 O
Si O
103
O Si
243
305
451 494 539
0
70 140 210 280 350 420 490 560 630 700 770 840 910
(gmd_20111121_var5_alk) M000772_A278010-101-xxx_NA_2768,06_PRED_VAR5_ALK_Cellobiose, D- (8TMS)

Si
Si O

O O
Si

O O
O
Si Si
O
O
Si

O
Si O

O Si

Name: M000772_A278010-101-xxx_NA_2768,06_PRED_VAR5_ALK_Cellobiose, D- (8TMS)

Formula: C36H86O11Si8
MW: 918 CAS#: 56145-25-6 NIST#: 2451 ID#: 2073 DB: gmd_20111121_var5_alk
Other DBs: None
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold =
60%
10 largest peaks:
204 999 | 191 417 | 217 343 | 205 307 | 361 261 |
103 187 | 129 169 | 206 129 | 218 102 | 243 96 |
245 m/z Values and Intensities:
70 5 | 71 4 | 76 5 | 77 5 | 78 1 |
79 2 | 81 14 | 82 4 | 83 3 | 84 2 |
85 4 | 86 2 | 87 3 | 88 3 | 89 17 |
90 3 | 91 3 | 95 2 | 96 1 | 97 4 |
98 2 | 99 4 | 100 9 | 101 16 | 102 5 |
103 187 | 104 17 | 105 11 | 106 1 | 109 4 |
111 4 | 113 9 | 114 3 | 115 7 | 116 13 |
117 80 | 118 9 | 119 8 | 125 2 | 126 2 |
 127 7 | 129 169 | 130 25 | 131 37 | 132 5 |
133 51 | 134 7 | 135 6 | 139 2 | 141 5 |
142 15 | 143 31 | 144 7 | 145 18 | 150 4 |
151 3 | 152 2 | 153 4 | 154 3 | 155 19 |
156 5 | 157 28 | 158 5 | 159 6 | 160 20 |
161 7 | 162 2 | 163 9 | 164 2 | 165 1 |
167 2 | 169 61 | 170 10 | 171 9 | 172 3 |
173 9 | 174 3 | 175 7 | 176 2 | 177 7 |
178 1 | 179 2 | 181 2 | 183 6 | 184 5 |
185 3 | 186 2 | 187 3 | 189 67 | 190 17 |
191 417 | 192 74 | 193 38 | 194 5 | 195 2 |
196 2 | 197 2 | 199 4 | 200 1 | 201 5 |
202 2 | 204 999 | 205 307 | 206 129 | 207 30 |
208 6 | 209 3 | 210 3 | 211 2 | 213 2 |
215 9 | 217 343 | 218 102 | 219 43 | 220 9 |
221 19 | 222 4 | 223 3 | 225 1 | 227 3 |
228 2 | 229 15 | 230 23 | 231 40 | 232 11 |
233 13 | 234 3 | 235 3 | 237 1 | 239 1 |
241 5 | 242 4 | 243 96 | 244 29 | 245 23 |
246 6 | 247 13 | 248 3 | 249 2 | 251 1 |
255 3 | 256 3 | 257 10 | 258 3 | 259 12 |
260 4 | 261 3 | 262 1 | 263 3 | 265 8 |
266 2 | 267 2 | 268 2 | 269 2 | 270 3 |
271 68 | 272 20 | 273 11 | 274 3 | 275 2 |
276 1 | 277 2 | 278 2 | 279 11 | 280 3 |
281 3 | 282 1 | 283 1 | 285 2 | 286 6 |
287 5 | 288 2 | 289 2 | 291 13 | 292 4 |
293 3 | 300 4 | 301 2 | 303 2 | 304 3 |
305 40 | 306 13 | 307 8 | 308 2 | 313 1 |
315 1 | 317 8 | 318 4 | 319 31 | 320 10 |
321 5 | 322 2 | 331 22 | 332 13 | 333 9 |
334 3 | 335 3 | 341 2 | 343 2 | 344 2 |
345 9 | 346 3 | 347 4 | 349 1 | 355 1 |
359 6 | 360 3 | 361 261 | 362 83 | 363 41 |
364 9 | 365 2 | 373 1 | 375 1 | 376 2 |
377 2 | 378 2 | 379 1 | 390 2 | 392 2 |
393 2 | 401 1 | 404 1 | 405 1 | 415 2 |
421 1 | 422 2 | 435 4 | 436 4 | 437 3 |
449 1 | 450 2 | 451 9 | 452 4 | 453 2 |
475 1 | 494 7 | 495 2 | 521 4 | 522 3 |
539 5 | 540 3 | 541 2 | 569 2 | 578 1 |
Synonyms:
1.MST N: Cellobiose, D- (8TMS)
2.RI: 2768,06
3.RI VAR5 ALK: PRED
4.MST: A278010-101
5.MST ISOTOPE: 101
6.MST ID: A278010-101-xxx_
7.MST SEL MASS: 204|191|217|361|521
8.METB: M000772_DL-_correct
9.METB N: 1-beta-D-Glucopyranosyl-4-beta-D-glucopyranose
10.METB N: 1-beta-D-Glucopyranosyl-4-D-glucose
11.METB N: 4-O-beta-D-glucopyranosyl-beta-D-glucopyranose
12.METB N: 4-O-beta-D-Glucopyranosyl-D-glucose
13.METB N: 6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H
-pyran-2,3,4-triol
14.METB N: beta-cellobiose
15.METB N: beta-D-glc-(1->4)-D-glc
16.METB N: beta-D-Glcp-1,4-D-Glc
17.METB N: beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranose
18.METB N: Cellobiose
19.METB N: CELLOBIOSE
20.METB N: D-()-Cellobiose
21.METB N: D-(+)-Cellobiose
22.METB N: Lactose
23.METB KEGG: C00185
24.METB InChI: InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3
-20H,1-2H2
25.METB InChIKey: GUBGYTABKSRVRQ-UHFFFAOYSA-N
26.METB CLASS: Sugar (Disaccharide)
27.METB: M000772_alpha-, D-(+)-_preferred
28.METB N: 1-beta-D-Glucopyranosyl-4-beta-D-glucopyranose
29.METB N: 1-beta-D-Glucopyranosyl-4-D-glucose
30.METB N: 4-O-beta-D-glucopyranosyl-beta-D-glucopyranose
31.METB N: 4-O-beta-D-Glucopyranosyl-D-glucose
32.METB N: 6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H
-pyran-2,3,4-triol
33.METB N: beta-cellobiose
34.METB N: beta-D-glc-(1->4)-D-glc
35.METB N: beta-D-Glcp-1,4-D-Glc
36.METB N: beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranose
37.METB N: Cellobiose
38.METB N: CELLOBIOSE
39.METB N: D-()-Cellobiose
40.METB N: D-(+)-Cellobiose
41.METB N: Lactose
42.METB CAS: 528-50-7
43.METB KEGG: C00185
44.METB InChI: InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3
-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1
45.METB InChIKey: GUBGYTABKSRVRQ-QRZGKKJRSA-N
46.METB CLASS: Sugar (Disaccharide)
47.GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0de55abb-c8ed-4ce1-81b2-ceee0f1f2559.aspx
48.GMD VERS: 21.Nov.2011 21:56 hummel
 204
100

C39H94O12Si9

50
103

292
169 361

243
319
449 493 539
0
70 150 230 310 390 470 550 630 710 790 870 950
(gmd_20111121_var5_alk) M001097_A279009-101-xxx_NA_2798,1_TRUE_VAR5_ALK_Lactobionic acid (TMS) MP

Name: M001097_A279009-101-xxx_NA_2798,1_TRUE_VAR5_ALK_Lactobionic acid (TMS) MP

Formula: C39H94O12Si9
MW: 1006 NIST#: 2466 ID#: 2085 DB: gmd_20111121_var5_alk
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold =
60%
10 largest peaks:
204 999 | 217 534 | 103 404 | 129 395 | 205 318 |
292 304 | 117 298 | 169 216 | 361 200 | 191 171 |
366 m/z Values and Intensities:
70 7 | 71 3 | 72 39 | 76 15 | 77 12 |
79 4 | 80 2 | 81 61 | 82 5 | 83 18 |
84 1 | 85 5 | 86 3 | 87 18 | 88 10 |
89 52 | 90 5 | 91 3 | 92 1 | 93 1 |
94 2 | 95 6 | 96 1 | 97 36 | 98 4 |
99 13 | 100 3 | 101 53 | 102 80 | 103 404 |
104 43 | 105 20 | 106 2 | 107 10 | 108 2 |
109 16 | 110 2 | 111 13 | 112 2 | 113 21 |
114 5 | 115 20 | 116 27 | 117 298 | 118 32 |
119 26 | 120 3 | 121 3 | 122 1 | 123 3 |
124 1 | 125 5 | 126 2 | 127 16 | 128 4 |
129 395 | 130 84 | 131 97 | 132 16 | 133 150 |
134 22 | 135 16 | 136 2 | 137 2 | 138 1 |
139 6 | 140 3 | 141 17 | 142 12 | 143 136 |
144 19 | 145 27 | 146 5 | 150 17 | 151 11 |
152 2 | 153 23 | 154 6 | 155 56 | 156 12 |
157 70 | 158 11 | 159 15 | 160 3 | 161 15 |
162 3 | 163 22 | 164 4 | 165 3 | 166 1 |
167 6 | 168 2 | 169 216 | 170 34 | 171 25 |
172 4 | 173 16 | 174 4 | 175 16 | 176 3 |
177 16 | 178 3 | 179 2 | 180 1 | 181 4 |
182 2 | 183 9 | 184 2 | 185 4 | 186 2 |
187 5 | 188 2 | 189 103 | 190 28 | 191 171 |
192 33 | 193 18 | 194 3 | 195 4 | 196 2 |
197 15 | 198 4 | 199 6 | 200 2 | 201 8 |
202 3 | 203 32 | 204 999 | 205 318 | 206 119 |
207 44 | 208 9 | 209 4 | 210 1 | 211 2 |
212 1 | 213 2 | 214 1 | 215 18 | 216 6 |
217 534 | 218 137 | 219 86 | 220 20 | 221 65 |
 222 16 | 223 10 | 224 2 | 225 2 | 226 1 |
227 12 | 228 3 | 229 33 | 230 20 | 231 47 |
232 12 | 233 42 | 234 10 | 235 6 | 236 1 |
237 2 | 238 1 | 239 2 | 240 1 | 241 14 |
242 6 | 243 94 | 244 26 | 245 38 | 246 10 |
247 12 | 248 3 | 249 2 | 250 1 | 251 1 |
252 1 | 253 1 | 254 1 | 255 4 | 256 2 |
257 11 | 258 4 | 259 16 | 260 4 | 261 3 |
262 1 | 263 3 | 264 2 | 265 6 | 266 2 |
267 2 | 268 1 | 269 18 | 270 7 | 271 57 |
272 15 | 273 10 | 274 2 | 275 4 | 276 1 |
277 14 | 278 6 | 279 10 | 280 3 | 281 2 |
282 1 | 283 1 | 284 1 | 285 2 | 286 1 |
287 4 | 288 2 | 289 4 | 290 2 | 291 22 |
292 304 | 293 93 | 294 47 | 295 11 | 296 3 |
297 1 | 298 1 | 299 1 | 300 1 | 301 2 |
302 1 | 303 3 | 304 5 | 305 50 | 306 17 |
307 9 | 308 3 | 309 1 | 310 1 | 311 1 |
312 1 | 313 1 | 314 1 | 315 7 | 316 4 |
317 14 | 318 8 | 319 68 | 320 22 | 321 14 |
322 4 | 323 1 | 324 1 | 325 1 | 329 1 |
330 1 | 331 33 | 332 16 | 333 17 | 334 7 |
335 3 | 336 1 | 337 2 | 338 1 | 339 1 |
343 3 | 344 1 | 345 6 | 346 2 | 347 3 |
348 1 | 349 1 | 351 1 | 353 1 | 357 1 |
358 3 | 359 116 | 360 45 | 361 200 | 362 68 |
363 34 | 364 8 | 365 3 | 366 1 | 367 1 |
373 1 | 374 1 | 375 1 | 377 1 | 378 1 |
379 2 | 380 1 | 381 1 | 382 1 | 383 1 |
385 1 | 387 1 | 389 2 | 390 1 | 391 1 |
392 1 | 393 2 | 394 1 | 395 1 | 399 1 |
401 1 | 403 1 | 404 1 | 405 4 | 406 3 |
407 3 | 408 1 | 409 2 | 410 1 | 411 1 |
418 1 | 419 1 | 420 1 | 421 1 | 422 1 |
423 4 | 424 2 | 425 1 | 426 1 | 427 1 |
429 1 | 432 1 | 433 16 | 434 8 | 435 10 |
436 4 | 437 2 | 438 1 | 447 2 | 448 2 |
449 23 | 450 12 | 451 12 | 452 5 | 453 3 |
454 1 | 467 1 | 468 1 | 477 1 | 480 1 |
481 1 | 493 1 | 494 1 | 495 1 | 496 1 |
497 1 | 499 1 | 517 1 | 518 1 | 523 1 |
524 1 | 525 1 | 526 1 | 537 1 | 538 7 |
539 47 | 540 34 | 541 20 | 542 8 | 543 3 |
544 1 | 566 1 | 567 1 | 568 1 | 569 1 |
570 1 |
Synonyms:
1.MST N: Lactobionic acid (TMS) MP
2.RI: 2798,1
3.RI VAR5 ALK: TRUE
4.MST: A279009-101
5.MST ISOTOPE: 101
6.MST ID: A279009-101-xxx_
7.MST SEL MASS: NA
8.METB: M001097_NA_correct
9.METB N: 4-(beta-D-Galactosido)-D-gluconic acid
10.METB N: 4-O-beta-D-galactopyranosyl-D-gluconic acid
11.METB N: lactobionic acid
12.METB N: Lactobionic acid
13.METB InChI: InChI=1S/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23
-12/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4-,5+,6+,7-,8-,9-,10-,12+/m1/s1
14.METB InChIKey: JYTUSYBCFIZPBE-AMTLMPIISA-N
15.GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/efaf4be7-72f1-498e-a7fe-27bcb19c8c63.aspx
16.GMD VERS: 21.Nov.2011 21:56 hummel
 204
100

C39H96O11Si9

50

103
361

169
271 451
0
100 170 240 310 380 450 520 590 660 730 800 870 940
(gmd_20111121_var5_alk) M000789_A283010-101-xxx_NA_2750,06_TRUE_VAR5_ALK_Cellobiitol (9TMS)

Name: M000789_A283010-101-xxx_NA_2750,06_TRUE_VAR5_ALK_Cellobiitol (9TMS)

Formula: C39H96O11Si9
MW: 992 NIST#: 2490 ID#: 2109 DB: gmd_20111121_var5_alk
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold =
60%
10 largest peaks:
204 999 | 217 461 | 103 367 | 205 361 | 361 302 |
117 259 | 129 209 | 191 168 | 206 112 | 345 109 |
195 m/z Values and Intensities:
103 367 | 104 32 | 105 14 | 109 6 | 113 11 |
114 2 | 117 259 | 118 24 | 119 14 | 120 1 |
123 1 | 126 1 | 127 7 | 128 3 | 129 209 |
130 27 | 131 46 | 132 8 | 133 79 | 134 12 |
135 8 | 136 1 | 137 1 | 139 4 | 140 2 |
141 9 | 142 10 | 143 65 | 144 9 | 145 15 |
146 3 | 150 8 | 151 5 | 152 1 | 153 7 |
154 2 | 155 32 | 156 6 | 157 37 | 158 5 |
159 8 | 160 2 | 161 8 | 162 1 | 163 14 |
164 3 | 165 2 | 166 1 | 167 7 | 168 2 |
169 100 | 170 17 | 171 11 | 172 2 | 173 10 |
174 3 | 175 13 | 176 3 | 177 9 | 178 2 |
179 2 | 180 1 | 181 3 | 182 1 | 183 40 |
184 7 | 185 5 | 186 1 | 187 4 | 188 1 |
189 71 | 190 19 | 191 168 | 192 31 | 193 15 |
194 2 | 195 2 | 197 2 | 199 3 | 200 1 |
201 4 | 202 2 | 203 18 | 204 999 | 205 361 |
206 112 | 207 30 | 208 5 | 215 8 | 216 4 |
217 461 | 218 106 | 219 46 | 220 8 | 221 20 |
222 4 | 223 3 | 227 3 | 228 1 | 229 19 |
230 13 | 231 94 | 232 22 | 233 25 | 234 6 |
235 3 | 236 1 | 237 1 | 239 4 | 240 1 |
241 7 | 242 6 | 243 64 | 244 18 | 245 17 |
246 5 | 247 8 | 248 2 | 249 2 | 250 1 |
251 1 | 253 1 | 254 1 | 255 36 | 256 10 |
257 18 | 258 5 | 259 21 | 260 6 | 261 3 |
262 2 | 263 3 | 265 8 | 266 2 | 267 2 |
269 2 | 270 2 | 271 61 | 272 16 | 273 19 |
274 5 | 275 4 | 277 6 | 278 5 | 279 2 |
 289 2 | 291 15 | 292 5 | 293 4 | 303 2 |
304 3 | 305 34 | 306 15 | 307 26 | 308 8 |
309 4 | 317 7 | 318 5 | 319 55 | 320 19 |
321 10 | 322 3 | 329 2 | 330 2 | 331 34 |
332 18 | 333 10 | 334 3 | 335 2 | 344 3 |
345 109 | 346 41 | 347 21 | 348 6 | 349 2 |
359 4 | 360 8 | 361 302 | 362 100 | 363 49 |
364 11 | 365 3 | 409 2 | 419 8 | 420 4 |
421 9 | 422 4 | 423 2 | 435 7 | 436 3 |
450 4 | 451 40 | 452 20 | 453 11 | 454 3 |
Synonyms:
1.MST N: Cellobiitol (9TMS)
2.RI: 2750,06
3.RI VAR5 ALK: TRUE
4.MST: A283010-101
5.MST ISOTOPE: 101
6.MST ID: A283010-101-xxx_
7.MST SEL MASS: 204|361|345|525|305
8.METB: M000789_L-_rare
9.METB N: 1-beta-D-Glucosyl-4-D-glucitol
10.METB N: 4-O-beta-D-Glucopyranosyl-D-glucitol
11.METB N: Cellobiitol
12.METB KEGG: C00185
13.METB InChI: InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4
-21H,1-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12-/m1/s1
14.METB InChIKey: VQHSOMBJVWLPSR-OFRVBGLWSA-N
15.METB CLASS: Conjugate (Hexosyl, Hexitol)
16.METB: M000789_2S,3R,4R,5R)-4-[(2S,3R,4S,5S,6R_preferred
17.METB N: 1-beta-D-Glucosyl-4-D-glucitol
18.METB N: 4-O-beta-D-Glucopyranosyl-D-glucitol
19.METB N: Cellobiitol
20.METB CAS: 535-94-4
21.METB KEGG: C00185
22.METB InChI: InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4
-21H,1-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12-/m0/s1
23.METB InChIKey: VQHSOMBJVWLPSR-WELRSGGNSA-N
24.METB CLASS: Conjugate (Hexosyl, Hexitol)
25.GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/fa3cc903-10c7-41a2-8abe-f1b2f697764a.aspx
26.GMD VERS: 21.Nov.2011 21:56 hummel
 204
100
103
C39H96O11Si9

361

50

271 319
451 525
0
70 150 230 310 390 470 550 630 710 790 870 950
(gmd_20111121_var5_alk) M000058_A284001-101-xxx_NA_2811,28_TRUE_VAR5_ALK_Maltitol (9TMS)

Name: M000058_A284001-101-xxx_NA_2811,28_TRUE_VAR5_ALK_Maltitol (9TMS)

Formula: C39H96O11Si9
MW: 992 NIST#: 2497 ID#: 2116 DB: gmd_20111121_var5_alk
Comment: consensus spectrum of 8 spectra per analyte, MPIMP ID and isotopomer, with majority threshold =
60%
10 largest peaks:
204 999 | 217 928 | 103 917 | 361 694 | 117 562 |
205 523 | 129 495 | 191 286 | 169 259 | 362 240 |
201 m/z Values and Intensities:
70 10 | 71 15 | 72 46 | 76 16 | 77 23 |
81 65 | 82 8 | 83 16 | 85 23 | 86 6 |
87 21 | 88 14 | 89 90 | 90 8 | 91 7 |
95 8 | 97 34 | 98 5 | 99 21 | 100 5 |
101 76 | 102 15 | 103 917 | 104 94 | 105 43 |
109 24 | 111 20 | 113 35 | 114 8 | 115 27 |
116 39 | 117 562 | 118 62 | 119 41 | 120 5 |
125 6 | 127 21 | 128 6 | 129 495 | 130 68 |
131 109 | 132 18 | 133 196 | 134 29 | 135 21 |
139 12 | 140 4 | 141 19 | 142 20 | 143 99 |
144 15 | 145 29 | 146 6 | 150 20 | 151 12 |
153 17 | 154 6 | 155 84 | 156 15 | 157 79 |
158 11 | 159 19 | 160 4 | 161 16 | 162 4 |
163 28 | 164 5 | 165 5 | 167 13 | 168 4 |
169 259 | 170 44 | 171 27 | 172 5 | 173 16 |
174 4 | 175 27 | 176 5 | 177 17 | 178 4 |
179 5 | 181 6 | 183 73 | 184 12 | 185 8 |
187 8 | 188 4 | 189 137 | 190 37 | 191 286 |
192 51 | 193 28 | 194 4 | 195 4 | 199 8 |
201 8 | 202 5 | 203 46 | 204 999 | 205 523 |
206 150 | 207 56 | 208 10 | 209 5 | 215 19 |
216 7 | 217 928 | 218 212 | 219 98 | 220 18 |
221 48 | 222 12 | 223 8 | 227 7 | 229 34 |
230 22 | 231 146 | 232 35 | 233 26 | 234 6 |
235 5 | 239 8 | 241 11 | 242 6 | 243 124 |
244 34 | 245 31 | 246 8 | 247 13 | 248 4 |
249 4 | 255 44 | 256 13 | 257 26 | 258 6 |
259 27 | 260 6 | 261 6 | 263 4 | 265 11 |
266 4 | 267 4 | 271 120 | 272 30 | 273 28 |
 274 6 | 275 4 | 277 10 | 278 8 | 279 5 |
291 26 | 292 9 | 293 6 | 304 5 | 305 34 |
306 21 | 307 65 | 308 21 | 309 9 | 317 11 |
318 9 | 319 107 | 320 37 | 321 18 | 322 5 |
329 4 | 330 4 | 331 52 | 332 25 | 333 15 |
334 5 | 344 5 | 345 97 | 346 38 | 347 19 |
348 5 | 359 4 | 360 26 | 361 694 | 362 240 |
363 114 | 364 28 | 365 8 | 373 5 | 409 5 |
419 11 | 420 6 | 421 16 | 422 8 | 423 4 |
435 6 | 436 4 | 450 5 | 451 35 | 452 16 |
453 8 | 463 4 | 464 6 | 525 20 | 526 13 |
527 9 |
Synonyms:
1.MST N: Maltitol (9TMS)
2.RI: 2811,28
3.RI VAR5 ALK: TRUE
4.MST: A284001-101
5.MST ISOTOPE: 101
6.MST ID: A284001-101-xxx_
7.MST SEL MASS: 204|361|345|525|305
8.METB: M000058_D-_preferred
9.METB N: 1-alpha-D-Glucosyl-4-D-glucitol
10.METB N: 1-beta-D-Galactosyl-4-D-glucitol
11.METB N: 4-O-alpha-Glucopyranosyl-D-sorbitol
12.METB N: Lactitol
13.METB N: Maltitol
14.METB CAS: 585-88-6
15.METB KEGG: C00185
16.METB MAPMAN: Maltitol
17.METB InChI: InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4
-21H,1-3H2/t4-,5?,6+,7+,8+,9-,10+,11+,12+/m0/s1
18.METB InChIKey: VQHSOMBJVWLPSR-IOWGVSMYSA-N
19.METB CLASS: Conjugate (Hexosyl, Hexitol)
20.METB: M000058_DL-_correct
21.METB N: 1-alpha-D-Glucosyl-4-D-glucitol
22.METB N: 1-beta-D-Galactosyl-4-D-glucitol
23.METB N: 4-O-alpha-Glucopyranosyl-D-sorbitol
24.METB N: Lactitol
25.METB N: Maltitol
26.METB KEGG: C00185
27.METB MAPMAN: Maltitol
28.METB InChI: InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4
-21H,1-3H2
29.METB InChIKey: VQHSOMBJVWLPSR-UHFFFAOYSA-N
30.METB CLASS: Conjugate (Hexosyl, Hexitol)
31.METB: M000058_L-_rare
32.METB N: 1-alpha-D-Glucosyl-4-D-glucitol
33.METB N: 1-beta-D-Galactosyl-4-D-glucitol
34.METB N: 4-O-alpha-Glucopyranosyl-D-sorbitol
35.METB N: Lactitol
36.METB N: Maltitol
37.METB KEGG: C00185
38.METB MAPMAN: Maltitol
39.METB InChI: InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4
-21H,1-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+/m1/s1
40.METB InChIKey: VQHSOMBJVWLPSR-YVXPVHIQSA-N
41.METB CLASS: Conjugate (Hexosyl, Hexitol)
42.GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d0bb90eb-6322-452e-8e6e-5f284f95a6ff.aspx
43.GMD VERS: 21.Nov.2011 21:56 hummel