ACCESSION: MSBNK-RIKEN-PR308446
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$SMILES: CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC21C
CH$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
CH$LINK: INCHIKEY XNGXWSFSJIQMNC-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 6.594883
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 683.43758645183

PK$SPLASH: splash10-01ti-2900301000-434c87d9b9e143f3c9f0
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  55.01609 9.0 9
  55.02151 8.0 8
  59.01505 70.0 70
  70.14953 8.0 8
  71.01229 139.0 139
  73.02701 73.0 73
  75.00725 12.0 12
  85.02699 53.0 53
  85.75299 10.0 10
  87.0075 27.0 27
  87.76255 7.0 7
  88.34504 6.0 6
  88.95529 10.0 10
  89.0239 458.0 458
  89.06112 27.0 27
  90.02728 17.0 17
  91.53462 6.0 6
  97.03021 22.0 22
  99.00872 48.0 48
  99.01699 9.0 9
  101.02354 562.0 561
  102.02596 19.0 19
  102.826 8.0 8
  103.08768 6.0 6
  107.03345 14.0 14
  113.02259 348.0 348
  113.0304 68.0 68
  113.5217 6.0 6
  114.02593 8.0 8
  115.0326 22.0 22
  115.03706 11.0 11
  119.0331 275.0 275
  120.03221 13.0 13
  125.02071 18.0 18
  129.01277 15.0 15
  129.02432 10.0 10
  131.02489 12.0 12
  131.03491 43.0 43
  132.03716 10.0 10
  143.03645 103.0 103
  143.19827 12.0 12
  145.03008 6.0 6
  149.04254 55.0 55
  150.04585 6.0 6
  150.0537 17.0 17
  159.02794 91.0 91
  159.03978 27.0 27
  160.02924 7.0 7
  160.04607 11.0 11
  161.04451 1000.0 999
  162.04887 60.0 60
  179.0562 244.0 244
  180.05727 7.0 7
  181.05948 9.0 9
  242.23808 6.0 6
  248.87288 7.0 7
  267.36801 6.0 6
  286.96573 9.0 9
  428.58969 7.0 7
  457.36807 7.0 7
  474.36908 7.0 7
  475.34344 13.0 13
  475.37811 835.0 834
  476.37946 272.0 272
  476.41766 8.0 8
  477.35037 6.0 6
  477.38461 122.0 122
  478.38498 7.0 7
  637.43237 257.0 257
  638.4209 44.0 44
  638.44012 69.0 69
  638.47583 6.0 6
  639.44281 41.0 41
  639.47021 13.0 13
  683.4201 28.0 28
  683.45129 27.0 27
//