ACCESSION: MSBNK-RIKEN-PR100351
RECORD_TITLE: Flavanomarein; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Flavanomarein
CH$NAME: iOkn-7-Glc
CH$NAME: isookanin-7-glucoside
CH$NAME: iso-Okanin-7-glucoside
CH$NAME: 3',4',7,8-Tetrahydroxyflavanone-7-O-glucoside
CH$COMPOUND_CLASS: Flavonoid
CH$FORMULA: C₂₁H₂₂O₁₁
CH$EXACT_MASS: 450.11621
CH$SMILES: OCC(O1)C(O)C(O)C(O)C1Oc(c4)c(O)c(O2)c(c4)C(=O)CC2c(c3)cc(O)c(O)c3
CH$IUPAC: InChI=1S/C21H22O11/c22-7-15-16(26)18(28)19(29)21(32-15)31-13-4-2-9-11(24)6-14(30-20(9)17(13)27)8-1-3-10(23)12(25)5-8/h1-5,14-16,18-19,21-23,25-29H,6-7H2/t14-,15+,16+,18-,19+,21+/m0/s1
CH$LINK: CAS 577-38-8
CH$LINK: CHEMSPIDER 91962
CH$LINK: KNAPSACK C00008282
CH$LINK: PUBCHEM CID:101781
CH$LINK: INCHIKEY DGGOLFCPSUVVHX-RTHJTPBESA-N
CH$LINK: COMPTOX DTXSID70973292

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 451.12401
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0980000000-eae92e0c171931dd5f44
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  79.0180 20.04 26
  89.0387 38.54 50
  107.0152 23.52 30
  107.0511 14.64 19
  117.0340 66.87 87
  125.0236 27 35
  135.0444 73.45 95
  145.0290 102.6 133
  153.0179 297.8 386
  163.0395 334.6 434
  169.0645 12.29 16
  179.0354 47.96 62
  197.0577 33.33 43
  225.0536 37.21 48
  243.0645 15.5 20
  253.0478 31.27 41
  271.0600 71.84 93
  274.0475 20.45 26
  288.0583 12.91 17
  289.0696 771 999
  290.0739 14.28 19
  451.1240 9.1 12
//