ACCESSION: MSBNK-RIKEN-PR304400
RECORD_TITLE: Ginsenoside Rh3; 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$NAME: Ginsenoside Rh3
CH$COMPOUND_CLASS: Triterpenoids
CH$FORMULA: C₃₆H₆₀O₇
CH$EXACT_MASS: 604.869
CH$SMILES: CC(C)=CC\C=C(\C)[C@H]1CC[C@@]2(C)[C@@H]1[C@@H](O)CC1[C@@]3(C)CCC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CC[C@@]21C
CH$IUPAC: InChI=1S/C36H60O7/c1-20(2)10-9-11-21(3)22-12-16-36(8)28(22)23(38)18-26-34(6)15-14-27(33(4,5)25(34)13-17-35(26,36)7)43-32-31(41)30(40)29(39)24(19-37)42-32/h10-11,22-32,37-41H,9,12-19H2,1-8H3/b21-11-/t22-,23+,24-,25?,26?,27?,28+,29-,30+,31-,32+,34+,35-,36+/m1/s1
CH$LINK: INCHIKEY PHLXREOMFNVWOH-WJJFPOJFSA-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 7.631933
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 605.4411807

PK$SPLASH: splash10-0fe3-0790101000-2d0957bf9b5497f30f99
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  82.07049 148.0 148
  87.04179 148.0 148
  99.08054 134.0 134
  107.07792 141.0 141
  107.09085 127.0 127
  117.83514 197.0 197
  121.104 127.0 127
  121.11469 113.0 113
  123.11999 127.0 127
  133.08461 113.0 113
  133.09598 261.0 261
  135.11295 113.0 113
  145.09746 190.0 190
  147.07912 113.0 113
  149.11125 113.0 113
  149.13133 120.0 120
  150.14253 120.0 120
  159.12083 190.0 190
  161.14262 239.0 239
  163.14766 225.0 225
  165.09795 134.0 134
  175.14056 113.0 113
  177.1611 113.0 113
  189.16521 1000.0 999
  190.17821 141.0 141
  191.1601 113.0 113
  191.17801 366.0 366
  191.18715 338.0 338
  201.12712 113.0 113
  201.17712 169.0 169
  203.18056 775.0 774
  203.1926 120.0 120
  204.19135 120.0 120
  205.1985 113.0 113
  207.1705 134.0 134
  208.17905 141.0 141
  215.18391 120.0 120
  217.15417 183.0 183
  217.17593 113.0 113
  217.19389 120.0 120
  218.19846 148.0 148
  221.15625 113.0 113
  221.18071 113.0 113
  221.18961 282.0 282
  221.20514 113.0 113
  237.21907 204.0 204
  243.19804 134.0 134
  243.21317 254.0 254
  245.22162 162.0 162
  245.24564 338.0 338
  247.23709 141.0 141
  255.20755 155.0 155
  271.22855 127.0 127
  271.24249 282.0 282
  271.25119 120.0 120
  283.21649 113.0 113
  283.25784 113.0 113
  285.23837 120.0 120
  295.23886 127.0 127
  295.25229 155.0 155
  297.25781 113.0 113
  311.28143 120.0 120
  333.19919 197.0 197
  365.32724 113.0 113
  407.35626 254.0 254
  407.37564 113.0 113
  407.39514 127.0 127
  408.39752 127.0 127
  425.36298 113.0 113
  425.38406 120.0 120
  425.40829 218.0 218
  534.40631 134.0 134
  535.4046 148.0 148
  552.38885 211.0 211
  605.34491 113.0 113
  605.43335 366.0 366
  605.45081 190.0 190
//