ACCESSION: MSBNK-RIKEN-PR305359
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: registered in RIKEN PlaSMA

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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 5.936983
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 845.49040985183

PK$SPLASH: splash10-0h00-3900400000-7d79df919086f0259b44
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
  53.22026 11.0 11
  53.29873 31.0 31
  59.01216 72.0 72
  67.23529 12.0 12
  71.01273 231.0 231
  72.02107 20.0 20
  73.02629 52.0 52
  75.00719 15.0 15
  82.03497 12.0 12
  83.01174 29.0 29
  85.02396 50.0 50
  85.03003 113.0 113
  86.02921 12.0 12
  87.04263 12.0 12
  89.02287 360.0 360
  89.0332 31.0 31
  90.02724 14.0 14
  95.0126 42.0 42
  96.01616 11.0 11
  97.02274 12.0 12
  97.03341 11.0 11
  99.00106 11.0 11
  99.00861 49.0 49
  101.02326 989.0 988
  101.04598 11.0 11
  102.02293 12.0 12
  102.02872 33.0 33
  107.01733 15.0 15
  113.02342 482.0 482
  114.02349 32.0 32
  115.03748 32.0 32
  116.92554 14.0 14
  117.01513 15.0 15
  119.02346 12.0 12
  119.0332 252.0 252
  119.04407 13.0 13
  121.09688 11.0 11
  125.02242 36.0 36
  125.0932 11.0 11
  126.02 13.0 13
  129.01611 30.0 30
  130.01932 11.0 11
  131.03409 70.0 70
  143.03297 106.0 106
  143.04349 38.0 38
  144.03281 14.0 14
  149.04483 53.0 53
  159.02878 97.0 97
  161.03708 60.0 60
  161.04663 254.0 254
  162.04463 12.0 12
  163.93764 18.0 18
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  179.05847 13.0 13
  180.05913 21.0 21
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  222.07678 12.0 12
  258.85117 11.0 11
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  455.34256 11.0 11
  457.35849 25.0 25
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  518.38342 16.0 16
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  800.49707 50.0 50
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  835.47418 12.0 12
  845.47339 113.0 113
//