ACCESSION: MSBNK-RIKEN-PR308663
RECORD_TITLE: Ginsenoside F1; 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$NAME: Ginsenoside F1
CH$COMPOUND_CLASS: Triterpenoids
CH$FORMULA: C₃₆H₆₂O₉
CH$EXACT_MASS: 638.883
CH$SMILES: CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC21C
CH$IUPAC: InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,45-31-29(43)28(42)27(41)23(18-37)44-31)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(40)32(3,4)30(33)22(39)17-35(24,34)7/h10,20-31,37-43H,9,11-18H2,1-8H3
CH$LINK: INCHIKEY XNGXWSFSJIQMNC-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 6.59
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$SPLASH: splash10-001i-0100009000-371428f97eea22c4b982
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
  55.01788 16.0 1
  71.01289 149.0 8
  73.03157 23.0 1
  81.03024 20.0 1
  85.02715 17.0 1
  87.00855 34.0 2
  89.02284 303.0 15
  89.26812 16.0 1
  95.02675 30.0 2
  99.00851 51.0 3
  101.02327 271.0 14
  101.86901 16.0 1
  106.10688 23.0 1
  106.76638 23.0 1
  113.02368 317.0 16
  114.02273 19.0 1
  115.02634 20.0 1
  119.03486 322.0 16
  125.01969 21.0 1
  129.01935 24.0 1
  131.03374 33.0 2
  143.03326 309.0 16
  144.03609 18.0 1
  150.04146 31.0 2
  159.02905 143.0 7
  160.02542 22.0 1
  161.04576 1292.0 65
  162.04239 43.0 2
  162.05263 142.0 7
  163.04419 20.0 1
  163.05202 37.0 2
  175.46703 22.0 1
  179.0518 352.0 18
  179.06691 37.0 2
  181.04863 16.0 1
  182.06239 18.0 1
  209.08452 16.0 1
  256.14661 26.0 1
  287.75027 29.0 1
  314.89856 25.0 1
  318.07733 36.0 2
  327.84296 28.0 1
  328.50436 17.0 1
  328.98816 22.0 1
  330.02353 18.0 1
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  336.13196 18.0 1
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  349.12277 25.0 1
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  376.5397 23.0 1
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  475.37732 1143.0 58
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  476.78186 49.0 2
  477.37589 24.0 1
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  559.39655 17.0 1
  637.43158 4692.0 237
  638.13696 16.0 1
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  638.43658 1775.0 90
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  683.43835 19755.0 999
  683.49384 87.0 4
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  683.61377 20.0 1
//