ACCESSION: MSBNK-RIKEN-PR308662
RECORD_TITLE: Ginsenoside Rh1; 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: Annotation level-1

CH$NAME: Ginsenoside Rh1
CH$COMPOUND_CLASS: Triterpenoids
CH$FORMULA: C₃₆H₆₂O₉
CH$EXACT_MASS: 638.883
CH$SMILES: CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,43)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(39)32(3,4)30(33)22(17-35(24,34)7)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3
CH$LINK: INCHIKEY RAQNTCRNSXYLAH-UHFFFAOYSA-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 NEGATIVE
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 6.29
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$FOCUSED_ION: PRECURSOR_M/Z 683.43759

PK$SPLASH: splash10-001i-0000009000-0f224e25f2c84182e412
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  71.01152 16.0 1
  81.03267 16.0 1
  84.84559 16.0 1
  85.02538 18.0 1
  89.01638 16.0 1
  101.02391 189.0 8
  113.02036 23.0 1
  119.03011 16.0 1
  132.04166 21.0 1
  137.60625 19.0 1
  159.02518 34.0 1
  161.04614 377.0 16
  161.14348 17.0 1
  163.05518 26.0 1
  195.72404 17.0 1
  245.57788 16.0 1
  259.12924 22.0 1
  318.70395 30.0 1
  324.33896 29.0 1
  325.89011 18.0 1
  334.39499 20.0 1
  334.95197 30.0 1
  336.36063 16.0 1
  339.03342 16.0 1
  339.40704 30.0 1
  347.80185 16.0 1
  349.78494 29.0 1
  353.52826 20.0 1
  357.57687 43.0 2
  357.70792 20.0 1
  371.27335 17.0 1
  382.71411 18.0 1
  395.36035 22.0 1
  402.88943 18.0 1
  405.08719 25.0 1
  410.54691 20.0 1
  420.79453 29.0 1
  433.57422 20.0 1
  437.33429 18.0 1
  439.88193 33.0 1
  441.31949 21.0 1
  452.50171 18.0 1
  462.52698 20.0 1
  475.36899 147.0 6
  475.39041 45.0 2
  476.3819 149.0 6
  510.99396 24.0 1
  518.36389 20.0 1
  527.68848 17.0 1
  551.00873 22.0 1
  572.55182 27.0 1
  605.79926 35.0 1
  637.43103 1092.0 45
  637.46362 103.0 4
  637.47943 36.0 1
  638.39313 16.0 1
  638.43854 425.0 18
  638.46619 72.0 3
  639.42401 33.0 1
  639.48004 63.0 3
  640.41852 33.0 1
  662.29041 22.0 1
  671.39893 25.0 1
  675.42279 16.0 1
  683.35126 34.0 1
  683.43646 24166.0 999
  683.51184 109.0 5
//