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MassBank Record: MSBNK-RIKEN-PR020048

Flavanomarein; LC-ESI-QTOF; MS

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

ACCESSION: MSBNK-RIKEN-PR020048
RECORD_TITLE: Flavanomarein; LC-ESI-QTOF; MS
DATE: 2016.01.19 (Created 2007.08.31, modified 2011.05.06)
AUTHORS: Tohge T, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: Isookanin-7-glucoside
CH$NAME: Flavanomarein
CH$NAME: isookanin-7-glucoside
CH$COMPOUND_CLASS: N/A
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: NIKKAJI J188.446H
CH$LINK: INCHIKEY DGGOLFCPSUVVHX-RTHJTPBESA-N
CH$LINK: COMPTOX DTXSID70973292

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 5.0 V
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 350 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 0.6 sec/scan (m/z = 200-1200)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 100 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH C18 2.1 by 100 mm (Waters, Milford, MA,USA)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0 min, 15/85 at 5 min, 21/79 at 20 min, 90/10 at 24 min, 95/5 at 26 min, 0/100, 30 min.
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.39 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%TFA)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%TFA)

MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 451/289
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 10
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-000i-0090000000-142896099685b917228c
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  287.0737 97.06 24
  288.1567 46.50 12
  289.0783 3991 999
  290.0958 549.9 138
  291.0309 114.0 29
  451.1426 306.2 77
  452.1454 68.77 17
  577.1499 43.68 11
  739.2101 109.4 27
  740.2200 68.44 17
//

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