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MassBank Record: PR304332

Ginsenoside F3; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR304332
RECORD_TITLE: Ginsenoside F3; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
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$NAME: Ginsenoside F3
CH$COMPOUND_CLASS: Triterpenoids
CH$FORMULA: C41H70O13
CH$EXACT_MASS: 770.998
CH$SMILES: CC(C)=CCC[C@@](C)(O[C@H]1O[C@@H](CO[C@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)[C@H]1CC[C@@]2(C)[C@@H]1[C@@H](O)C[C@H]1[C@]3(C)CC[C@@H](O)C(C)(C)[C@@H]3[C@H](O)C[C@]21C
CH$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/t21-,22-,23+,24-,25-,26-,27+,28-,29-,30-,31+,32+,33-,34-,35+,36+,38-,39-,40-,41+/m0/s1
CH$LINK: INCHIKEY HJRVLGWTJSLQIG-TVOOLRDFSA-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 6.1149
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 771.4889188

PK$SPLASH: splash10-01ot-0391100100-16e08bebe7d987c0838b
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  115.03667 121.0 121
  116.03751 70.0 70
  133.05283 59.0 59
  145.05289 59.0 59
  146.05023 62.0 62
  149.13301 59.0 59
  161.14333 62.0 62
  163.06033 390.0 390
  165.16063 59.0 59
  181.0416 59.0 59
  181.07568 74.0 74
  187.14397 59.0 59
  189.15807 88.0 88
  193.19212 66.0 66
  203.14143 66.0 66
  203.17992 74.0 74
  203.19034 59.0 59
  207.18834 114.0 114
  215.18478 70.0 70
  217.18568 62.0 62
  223.03885 88.0 88
  223.14874 59.0 59
  224.06471 66.0 66
  227.17761 59.0 59
  229.04047 66.0 66
  229.16222 59.0 59
  241.07544 118.0 118
  243.20592 59.0 59
  259.07025 154.0 154
  259.08829 235.0 235
  263.19794 74.0 74
  277.08252 92.0 92
  295.09866 1000.0 999
  295.11102 382.0 382
  295.23898 118.0 118
  296.10455 62.0 62
  296.1149 59.0 59
  296.1994 59.0 59
  313.11554 415.0 415
  314.11801 62.0 62
  369.9855 92.0 92
  405.34793 59.0 59
  406.36209 62.0 62
  423.34604 70.0 70
  423.37534 62.0 62
  440.74561 62.0 62
  441.28723 66.0 66
  441.37833 154.0 154
  459.39185 66.0 66
  460.4043 59.0 59
  500.34875 59.0 59
  527.33429 96.0 96
  557.41724 62.0 62
  591.43982 66.0 66
  603.42535 77.0 77
  604.42096 62.0 62
  735.47052 66.0 66
  736.47675 62.0 62
  753.47833 59.0 59
  753.50806 66.0 66
  771.49536 136.0 136
//

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