ACCESSION: MSBNK-RIKEN-PR303733
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: splash10-004i-1429512200-d0a2fdcbdeba796d63a2
PK$NUM_PEAK: 111
PK$PEAK: m/z int. rel.int.
99.07951 14.0 14
107.08062 23.0 23
127.03938 22.0 22
145.04803 83.0 83
145.05544 38.0 38
147.12254 16.0 16
159.99384 17.0 17
163.06009 184.0 184
163.14885 28.0 28
164.06097 17.0 17
205.39621 33.0 33
207.16922 18.0 18
207.17677 43.0 43
214.53423 37.0 37
217.19853 25.0 25
221.19545 25.0 25
229.19641 18.0 18
247.07993 38.0 38
253.07191 32.0 32
257.21655 14.0 14
271.07547 17.0 17
272.07541 17.0 17
285.26346 14.0 14
286.27103 23.0 23
289.0799 22.0 22
289.09351 30.0 30
290.1055 17.0 17
315.26367 15.0 15
325.08829 20.0 20
325.11407 1000.0 999
326.09549 15.0 15
326.11267 129.0 129
328.11136 17.0 17
342.22311 16.0 16
343.11829 43.0 43
351.30554 23.0 23
365.32452 25.0 25
369.22452 17.0 17
370.31863 17.0 17
395.16983 14.0 14
395.78839 18.0 18
407.35641 184.0 184
407.38333 48.0 48
408.34363 14.0 14
410.38495 14.0 14
423.35522 17.0 17
425.35553 78.0 78
425.38635 48.0 48
425.4061 16.0 16
426.35165 14.0 14
426.36987 30.0 30
426.39413 38.0 38
443.39529 102.0 102
449.3718 17.0 17
452.13797 23.0 23
475.27322 18.0 18
487.15964 94.0 94
488.18945 17.0 17
505.1539 14.0 14
505.19299 20.0 20
506.17554 16.0 16
534.40094 15.0 15
551.38458 17.0 17
551.40424 14.0 14
554.44653 15.0 15
567.32587 17.0 17
569.42377 14.0 14
587.42596 49.0 49
587.45557 20.0 20
588.40826 16.0 16
588.44299 15.0 15
605.45374 33.0 33
606.44391 17.0 17
607.47205 14.0 14
623.45258 14.0 14
649.17572 21.0 21
649.20673 20.0 20
649.22498 43.0 43
650.20996 53.0 53
650.24194 14.0 14
652.21582 14.0 14
653.4408 15.0 15
667.19836 18.0 18
667.224 86.0 86
667.27667 18.0 18
668.24219 17.0 17
669.24707 14.0 14
686.23529 14.0 14
749.48944 28.0 28
751.49072 14.0 14
767.43518 21.0 21
767.49048 95.0 95
767.5188 79.0 79
768.45471 39.0 39
768.50836 64.0 64
769.52753 15.0 15
785.49017 53.0 53
786.4718 14.0 14
786.5235 29.0 29
911.49384 15.0 15
929.51855 17.0 17
930.5257 41.0 41
948.56244 16.0 16
1073.61462 14.0 14
1091.59534 36.0 36
1091.63098 41.0 41
1092.60742 50.0 50
1092.65356 17.0 17
1109.54077 16.0 16
1109.5874 53.0 53
1109.62024 210.0 210
//
