ACCESSION: MSBNK-RIKEN-PR310398
RECORD_TITLE: Ginsenoside F3; 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$NAME: Ginsenoside F3
CH$COMPOUND_CLASS: Triterpenoids
CH$FORMULA: C₄₁H₇₀O₁₃
CH$EXACT_MASS: 770.998
CH$SMILES: CC(C)=CCCC(C)(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC21C
CH$IUPAC: InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,54-36-33(50)31(48)30(47)25(53-36)19-52-35-32(49)29(46)24(44)18-51-35)21-11-15-39(6)28(21)22(42)16-26-38(5)14-12-27(45)37(3,4)34(38)23(43)17-40(26,39)7/h10,21-36,42-50H,9,11-19H2,1-8H3
CH$LINK: INCHIKEY HJRVLGWTJSLQIG-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 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 6.11
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 771.48892

PK$SPLASH: splash10-01ot-0391100100-2c66d9d9d07fd2fc5807
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  115.03667 33.0 121
  116.03751 19.0 70
  133.05283 16.0 59
  145.05289 16.0 59
  146.05023 17.0 62
  149.13301 16.0 59
  161.14333 17.0 62
  163.06033 106.0 389
  165.16063 16.0 59
  181.0416 16.0 59
  181.07568 20.0 73
  187.14397 16.0 59
  189.15807 24.0 88
  193.19212 18.0 66
  203.14143 18.0 66
  203.17992 20.0 73
  203.19034 16.0 59
  207.18834 31.0 114
  215.18478 19.0 70
  217.18568 17.0 62
  223.03885 24.0 88
  223.14874 16.0 59
  224.06471 18.0 66
  227.17761 16.0 59
  229.04047 18.0 66
  229.16222 16.0 59
  241.07544 32.0 118
  243.20592 16.0 59
  259.07025 42.0 154
  259.08829 64.0 235
  263.19794 20.0 73
  277.08252 25.0 92
  295.09866 272.0 999
  295.11102 104.0 382
  295.23898 32.0 118
  296.10455 17.0 62
  296.1149 16.0 59
  296.1994 16.0 59
  313.11554 113.0 415
  314.11801 17.0 62
  369.9855 25.0 92
  405.34793 16.0 59
  406.36209 17.0 62
  423.34604 19.0 70
  423.37534 17.0 62
  440.74561 17.0 62
  441.28723 18.0 66
  441.37833 42.0 154
  459.39185 18.0 66
  460.4043 16.0 59
  500.34875 16.0 59
  527.33429 26.0 95
  557.41724 17.0 62
  591.43982 18.0 66
  603.42535 21.0 77
  604.42096 17.0 62
  735.47052 18.0 66
  736.47675 17.0 62
  753.47833 16.0 59
  753.50806 18.0 66
  771.49536 37.0 136
//