ACCESSION: MSBNK-RIKEN-PR304405
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$SPLASH: splash10-000j-3900000000-fae14bc95df5ec0f8dff
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  69.05693 160.0 160
  81.07088 408.0 408
  83.08518 200.0 200
  85.0274 344.0 344
  85.03323 312.0 312
  87.04674 144.0 144
  95.08647 912.0 911
  98.02324 128.0 128
  99.08369 128.0 128
  105.07102 224.0 224
  107.08607 280.0 280
  109.09775 456.0 456
  109.10338 336.0 336
  110.10215 168.0 168
  119.0843 560.0 559
  123.11906 128.0 128
  127.03902 136.0 136
  133.09956 384.0 384
  133.10718 144.0 144
  135.08508 136.0 136
  135.11356 264.0 264
  136.11943 128.0 128
  137.10216 320.0 320
  137.13342 128.0 128
  145.10097 128.0 128
  146.10361 128.0 128
  147.11131 432.0 432
  149.13466 296.0 296
  157.10194 136.0 136
  159.11783 208.0 208
  161.13994 160.0 160
  163.15041 128.0 128
  168.82706 144.0 144
  173.12082 128.0 128
  186.14027 128.0 128
  186.14725 160.0 160
  187.13849 160.0 160
  189.16315 1000.0 999
  191.15723 160.0 160
  191.18681 160.0 160
  201.1604 264.0 264
  203.18848 144.0 144
  207.18466 200.0 200
  282.23413 152.0 152
  409.37723 312.0 312
//