ACCESSION: MSBNK-RIKEN-PR303730
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$SPLASH: splash10-01ot-0930200000-84779203b0cdb0cfe853
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  70.03249 47.0 47
  85.0165 47.0 47
  85.02992 71.0 71
  85.0341 38.0 38
  97.02763 50.0 50
  97.09965 45.0 45
  109.09988 40.0 40
  121.10184 54.0 54
  123.11902 45.0 45
  127.0363 137.0 137
  127.04326 135.0 135
  133.10265 85.0 85
  135.117 43.0 43
  145.04724 1000.0 999
  146.04929 147.0 147
  146.10675 64.0 64
  148.12144 50.0 50
  161.12704 104.0 104
  161.13722 43.0 43
  163.0531 239.0 239
  163.06198 596.0 595
  163.14706 52.0 52
  164.06216 139.0 139
  167.145 47.0 47
  175.15427 47.0 47
  177.16701 47.0 47
  179.14644 50.0 50
  187.05716 113.0 113
  189.15392 45.0 45
  189.16238 40.0 40
  201.15909 50.0 50
  203.17625 123.0 123
  204.15796 47.0 47
  205.07828 40.0 40
  207.17308 137.0 137
  215.17804 40.0 40
  215.18665 52.0 52
  217.19063 80.0 80
  217.20049 149.0 149
  228.20114 47.0 47
  230.18721 76.0 76
  231.20895 64.0 64
  253.06032 47.0 47
  257.23764 40.0 40
  271.22104 43.0 43
  271.242 47.0 47
  275.03131 40.0 40
  289.08612 40.0 40
  297.25223 95.0 95
  325.11642 291.0 291
  369.32166 40.0 40
  406.97131 43.0 43
  407.36349 397.0 397
  408.36276 87.0 87
  408.42273 83.0 83
  411.37268 57.0 57
  425.37927 43.0 43
  426.38162 71.0 71
  426.39615 52.0 52
  443.38574 40.0 40
  473.37643 47.0 47
  557.40625 52.0 52
//