ACCESSION: MSBNK-RIKEN-PR304394
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$SPLASH: splash10-0a4i-0421119000-1353b9c7f4af09598d57
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  109.10517 86.0 86
  121.09922 37.0 37
  135.11354 25.0 25
  149.13222 25.0 25
  163.14728 32.0 32
  175.15578 30.0 30
  177.17346 25.0 25
  178.16997 29.0 29
  189.16418 27.0 27
  189.17552 25.0 25
  190.16765 27.0 27
  191.18257 75.0 75
  192.18864 32.0 32
  193.12511 25.0 25
  193.18208 46.0 46
  203.17439 27.0 27
  203.18541 29.0 29
  205.19136 29.0 29
  217.203 35.0 35
  219.20689 32.0 32
  221.20323 32.0 32
  227.17641 25.0 25
  259.22699 40.0 40
  304.26096 25.0 25
  310.259 37.0 37
  322.25949 27.0 27
  322.31326 41.0 41
  343.31131 43.0 43
  407.367 25.0 25
  407.37924 30.0 30
  408.36316 30.0 30
  425.37302 131.0 131
  493.32178 25.0 25
  587.40118 57.0 57
  587.42291 65.0 65
  588.41113 25.0 25
  588.43182 45.0 45
  593.78784 29.0 29
  605.43268 1000.0 999
  605.47375 67.0 67
  605.48492 27.0 27
//