ACCESSION: MSBNK-RIKEN-PR304422
RECORD_TITLE: Ginsenoside Rg5; 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$NAME: Ginsenoside Rg5
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₄₂H₇₀O₁₂
CH$EXACT_MASS: 767.01
CH$SMILES: CC(C)=CC\C=C(\C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C
CH$IUPAC: InChI=1S/C42H70O12/c1-21(2)10-9-11-22(3)23-12-16-42(8)30(23)24(45)18-28-40(6)15-14-29(39(4,5)27(40)13-17-41(28,42)7)53-38-36(34(49)32(47)26(20-44)52-38)54-37-35(50)33(48)31(46)25(19-43)51-37/h10-11,23-38,43-50H,9,12-20H2,1-8H3/b22-11-/t23-,24-,25-,26-,27+,28-,29+,30+,31-,32-,33+,34+,35-,36-,37+,38+,40+,41-,42-/m1/s1
CH$LINK: INCHIKEY NJUXRKMKOFXMRX-OOFHPJNRSA-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 9.632883
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 767.4940041

PK$SPLASH: splash10-0a6r-0652900000-2da7cd5901ff62f1b3ab
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  85.02887 108.0 108
  99.07785 101.0 101
  107.09178 108.0 108
  121.10158 165.0 165
  127.03985 101.0 101
  135.11688 101.0 101
  145.04788 418.0 418
  145.09219 165.0 165
  146.03902 127.0 127
  147.06023 114.0 114
  149.1304 101.0 101
  150.13441 146.0 146
  163.05786 158.0 158
  163.06506 177.0 177
  175.14842 114.0 114
  176.159 108.0 108
  189.13048 127.0 127
  189.16684 108.0 108
  203.14624 152.0 152
  203.1566 101.0 101
  203.17993 101.0 101
  205.19255 127.0 127
  216.1924 101.0 101
  217.19182 177.0 177
  217.20424 443.0 443
  251.18474 114.0 114
  253.19966 101.0 101
  255.20685 114.0 114
  276.24017 108.0 108
  285.26364 348.0 348
  300.21304 101.0 101
  313.26117 152.0 152
  314.2431 108.0 108
  318.21683 108.0 108
  324.22433 101.0 101
  325.29361 101.0 101
  369.32526 101.0 101
  386.13776 184.0 184
  405.32297 108.0 108
  407.35468 234.0 234
  407.36929 380.0 380
  407.38403 228.0 228
  408.36508 101.0 101
  408.38342 234.0 234
  425.37631 1000.0 999
  426.3736 101.0 101
  426.39026 101.0 101
  438.36069 114.0 114
  443.27426 108.0 108
  443.36154 114.0 114
  443.39172 297.0 297
  454.42886 108.0 108
  515.39282 108.0 108
  533.44617 114.0 114
  587.43658 108.0 108
  605.45197 108.0 108
  767.49792 114.0 114
//