ACCESSION: MSBNK-RIKEN-PR100798
RECORD_TITLE: Flavanomarein; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, 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 NEGATIVE
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$FOCUSED_ION: PRECURSOR_M/Z 449.10841
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-0930200000-c78b1f824e2751c91fd9
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  135.0460 4572 999
  151.0043 2576 563
  269.0485 464.7 102
  287.0574 2199 480
  449.1084 2207 482
//