MassBank Record: MSBNK-BS-BS003297
ACCESSION: MSBNK-BS-BS003297
RECORD_TITLE: 7,3',4',5'-Tetrahydroxyflavone; LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.11.08)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA
CH$NAME: 7,3',4',5'-Tetrahydroxyflavone
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C15H10O6
CH$EXACT_MASS: 286.0477
CH$SMILES: C1(=C(C2=C(C(=C1O[H])[H])OC(=C(C2=O)[H])C3=C(C(=C(C(=C3[H])O[H])O[H])O[H])[H])[H])[H]
CH$IUPAC: InChI=1S/C15H10O6/c16-8-1-2-9-10(17)6-13(21-14(9)5-8)7-3-11(18)15(20)12(19)4-7/h1-6,16,18-20H
CH$LINK: CAS
67858-31-5
CH$LINK: COMPTOX
DTXSID70419827
CH$LINK: INCHIKEY
CCCIGFPBADVTFE-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:5393164
AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.017
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.881-2005.25
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min
AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid
AC$CHROMATOGRAPHY: RETENTION_TIME 276 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-000i-0090020000-b5b9cede2848cb0aab5f
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
283.0251 51 51
284.0277 11 11
285.0407 999 999
286.0443 110 110
287.0454 12 12
301.0357 18 18
319.0457 74 74
537.0473 13 13
541.0796 57 57
542.0828 13 13
567.0598 175 175
568.0624 48 48
569.0690 22 22
571.0902 13 13
585.0703 26 26
601.0646 10 10
//
system version 2.2.6-SNAPSHOT