ACCESSION: MSBNK-RIKEN-PR308680
RECORD_TITLE: Ginsenoside Rf; 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$NAME: Ginsenoside Rf
CH$COMPOUND_CLASS: Triterpenoids
CH$FORMULA: C₄₂H₇₂O₁₄
CH$EXACT_MASS: 801.024
CH$SMILES: CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,52)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-37-34(32(50)30(48)25(19-44)55-37)56-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3
CH$LINK: INCHIKEY UZIOUZHBUYLDHW-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 5.94
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 845.49041

PK$SPLASH: splash10-0002-0000000960-e1d53358429e98e81a20
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  71.01785 23.0 2
  74.03313 25.0 2
  81.03554 18.0 1
  85.02776 19.0 1
  89.02264 146.0 11
  91.02898 24.0 2
  101.02155 185.0 14
  102.02467 20.0 2
  107.02192 20.0 2
  107.03584 19.0 1
  113.02245 143.0 11
  114.02599 25.0 2
  119.03344 80.0 6
  125.02494 23.0 2
  131.02997 43.0 3
  143.03073 43.0 3
  149.04147 36.0 3
  159.02667 18.0 1
  161.03682 71.0 6
  161.04343 278.0 22
  163.04747 24.0 2
  163.05537 24.0 2
  179.05594 131.0 10
  186.16016 18.0 1
  222.05861 21.0 2
  257.11734 18.0 1
  263.34253 18.0 1
  272.63168 19.0 1
  321.19244 24.0 2
  321.28867 18.0 1
  326.32077 20.0 2
  351.20819 21.0 2
  353.48792 24.0 2
  380.15903 20.0 2
  386.39636 20.0 2
  391.39075 18.0 1
  438.59088 24.0 2
  446.28787 24.0 2
  461.56494 18.0 1
  473.12097 25.0 2
  475.37683 571.0 45
  476.35596 18.0 1
  476.38397 86.0 7
  477.40115 21.0 2
  552.70032 21.0 2
  621.35693 30.0 2
  637.41382 189.0 15
  637.43225 522.0 41
  637.46881 64.0 5
  638.41034 60.0 5
  638.43359 212.0 17
  638.45532 51.0 4
  639.4024 21.0 2
  639.42566 20.0 2
  639.45197 42.0 3
  641.07135 19.0 1
  782.36475 18.0 1
  784.32391 26.0 2
  785.77026 19.0 1
  798.66321 18.0 1
  799.39111 21.0 2
  799.43158 25.0 2
  799.48065 12787.0 999
  799.54663 60.0 5
  799.61127 19.0 1
  800.48523 5935.0 464
  801.48438 1267.0 99
  801.68463 18.0 1
  802.29108 18.0 1
  802.49469 169.0 13
  803.47339 21.0 2
  803.50677 18.0 1
  844.46539 18.0 1
  845.48468 2177.0 170
//