ACCESSION: MSBNK-RIKEN-PR303727
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$SPLASH: splash10-004i-0219400000-42d6f0adff68a270e57b
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  145.04605 68.0 68
  145.05499 24.0 24
  159.12111 13.0 13
  163.06108 152.0 152
  176.14522 14.0 14
  181.08218 17.0 17
  201.1133 11.0 11
  203.1731 11.0 11
  203.18257 10.0 10
  207.16737 21.0 21
  208.1833 15.0 15
  217.19589 35.0 35
  217.21024 12.0 12
  259.09018 15.0 15
  271.08344 22.0 22
  285.2569 10.0 10
  289.09094 87.0 87
  289.10953 12.0 12
  307.10086 13.0 13
  308.11172 16.0 16
  308.8826 12.0 12
  318.2746 12.0 12
  325.08652 15.0 15
  325.1131 1000.0 999
  326.11493 80.0 80
  327.11508 10.0 10
  327.12619 12.0 12
  328.23743 12.0 12
  351.2951 12.0 12
  407.32825 18.0 18
  407.35617 48.0 48
  407.38052 72.0 72
  408.34628 14.0 14
  408.36673 48.0 48
  408.38861 13.0 13
  409.37756 13.0 13
  409.39206 19.0 19
  417.35135 11.0 11
  425.14905 13.0 13
  425.36853 102.0 102
  425.39017 12.0 12
  426.34607 12.0 12
  426.38083 28.0 28
  426.4017 17.0 17
  427.38589 11.0 11
  443.38687 39.0 39
  443.42776 12.0 12
  444.36456 11.0 11
  487.16016 46.0 46
  487.18607 48.0 48
  488.18875 10.0 10
  493.84912 15.0 15
  515.37872 15.0 15
  569.44629 12.0 12
  587.38861 12.0 12
  587.42938 39.0 39
  605.42633 32.0 32
  605.45184 31.0 31
  608.45367 10.0 10
  749.52094 11.0 11
  767.45758 10.0 10
  844.58929 25.0 25
//