MassBank Record: BS003308



 Vitexin; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003308
RECORD_TITLE: Vitexin; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]-
DATE: 2017.12.01 (2013.11.09)
AUTHORS: , Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA 4.0 International

CH$NAME: Vitexin CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C21H20O10 CH$EXACT_MASS: 432.1056 CH$SMILES: C1(=C(C(=C(C(=C1C2=C(C(=O)C3=C(O2)C(=C(C(=C3O[H])[H])O[H])[C@@]4([H])[C@@]([H])([C@]([H])([C@@]([H])([C@]([H])(O4)C(O[H])([H])[H])O[H])O[H])O[H])[H])[H])[H])O[H])[H])[H] CH$IUPAC: InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1 CH$LINK: INCHIKEY SGEWCQFRYRRZDC-VPRICQMDSA-N CH$LINK: CAS 3681-93-4
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.022 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8815-2005.3 AC$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$CHROMATOGRAPHY: RETENTION_TIME 297 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 431.1 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-01q9-0096000000-5352d14a270cef7d0573 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 268.0374 30 30 269.0439 34 34 281.0445 39 39 282.0508 27 27 283.0603 999 999 284.0631 123 123 293.0449 40 40 311.0552 759 759 312.0581 90 90 323.0547 52 52 341.0647 34 34 //