ACCESSION: MSBNK-RIKEN-PR304372
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: registered in RIKEN PlaSMA

CH$NAME: Ginsenoside F1
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₃₆H₆₂O₉
CH$EXACT_MASS: 638.883
CH$SMILES: CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@@]21C
CH$IUPAC: InChI=1S/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/t20-,21+,22-,23+,24+,25-,26-,27+,28-,29+,30-,31-,33+,34+,35+,36-/m0/s1
CH$LINK: INCHIKEY XNGXWSFSJIQMNC-FIYORUNESA-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 6.58855
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 639.44666

PK$SPLASH: splash10-0079-0940200000-b6f799e275883f70817d
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  105.07841 267.0 267
  109.09927 900.0 899
  109.10608 267.0 267
  123.1032 417.0 417
  127.11264 300.0 300
  135.11719 300.0 300
  135.1245 350.0 350
  136.12239 283.0 283
  145.09683 267.0 267
  147.11609 950.0 949
  151.10951 550.0 549
  161.12956 267.0 267
  162.13403 467.0 467
  171.12209 367.0 367
  173.13104 300.0 300
  173.14378 267.0 267
  179.14755 300.0 300
  187.13567 583.0 582
  187.15343 617.0 616
  188.15771 350.0 350
  189.15511 1000.0 999
  189.16376 350.0 350
  201.12292 283.0 283
  201.16342 283.0 283
  203.19432 267.0 267
  207.18079 283.0 283
  215.16637 333.0 333
  217.21678 283.0 283
  229.18465 267.0 267
  231.21359 400.0 400
  238.1523 333.0 333
  245.22658 300.0 300
  259.20667 333.0 333
  271.21863 417.0 417
  271.25525 633.0 632
  275.2283 333.0 333
  287.24423 300.0 300
  347.26291 267.0 267
  397.34558 400.0 400
  400.32285 267.0 267
  405.35193 333.0 333
  405.36612 267.0 267
  406.32236 267.0 267
  423.35376 550.0 549
  423.38498 283.0 283
  424.35324 650.0 649
  441.38287 267.0 267
//