ACCESSION: MSBNK-RIKEN-PR303742
RECORD_TITLE: Ginsenoside Rb1; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA
CH$NAME: Ginsenoside Rb1
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C54H92O23
CH$EXACT_MASS: 1109.307
CH$SMILES: CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C
CH$IUPAC: InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,51-,52+,53+,54-/m0/s1
CH$LINK: INCHIKEY
GZYPWOGIYAIIPV-JBDTYSNRSA-N
AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.875216
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 1109.610216
PK$SPLASH: splash10-03dj-1931100000-421f9d64ce6ffc983582
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
71.01401 29.0 29
85.02584 86.0 86
85.03118 133.0 133
95.08245 67.0 67
97.03184 37.0 37
97.10421 37.0 37
103.01823 34.0 34
109.03379 45.0 45
109.10268 60.0 60
121.09851 29.0 29
123.10799 30.0 30
123.11372 30.0 30
123.12111 44.0 44
127.03879 79.0 79
128.03464 37.0 37
133.09819 42.0 42
135.11311 30.0 30
145.04887 742.0 741
146.06378 40.0 40
146.37912 34.0 34
147.11378 74.0 74
149.94118 44.0 44
150.1391 62.0 62
154.00681 30.0 30
163.02666 45.0 45
163.06006 1000.0 999
163.07465 47.0 47
163.15465 35.0 35
164.04715 40.0 40
164.06554 34.0 34
165.06436 70.0 70
179.1366 30.0 30
180.14786 44.0 44
189.16164 30.0 30
189.17198 34.0 34
191.11642 39.0 39
191.17865 37.0 37
201.1676 60.0 60
203.18234 55.0 55
207.17967 45.0 45
216.18524 30.0 30
217.12566 29.0 29
217.19301 116.0 116
217.20314 161.0 161
217.21593 34.0 34
227.14615 35.0 35
245.1881 42.0 42
247.25279 50.0 50
259.08273 44.0 44
269.23523 42.0 42
281.21326 60.0 60
283.24896 49.0 49
285.25851 34.0 34
287.20535 34.0 34
289.07681 30.0 30
289.10129 133.0 133
295.24417 45.0 45
313.2999 42.0 42
325.11859 146.0 146
325.28882 29.0 29
326.12289 52.0 52
349.08563 50.0 50
351.29877 29.0 29
351.92407 44.0 44
357.02112 29.0 29
407.34702 37.0 37
407.37955 76.0 76
407.38809 32.0 32
408.39435 34.0 34
409.39383 40.0 40
425.36667 29.0 29
425.38925 198.0 198
427.37692 35.0 35
443.39322 29.0 29
533.38477 30.0 30
534.4115 49.0 49
605.43683 30.0 30
//
