MassBank Record: BS003305



 Vitexin; LC-ESI-QTOF; MS2; CE:70 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003305
RECORD_TITLE: Vitexin; LC-ESI-QTOF; MS2; CE:70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.023 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8815-2005.32 AC$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$SPLASH: splash10-014i-0920000000-ff12e5d6160ba3267209 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 117.0339 999 999 118.0376 94 94 119.0491 71 71 121.0293 99 99 135.0437 147 147 145.0311 38 38 145.0358 38 38 149.0246 34 34 159.0436 70 70 161.0233 147 147 163.0200 67 67 197.0597 32 32 224.0454 37 37 225.0539 38 38 237.0564 38 38 239.0523 31 31 253.0508 50 50 269.0446 36 36 281.0462 54 54 282.0501 35 35 283.0594 121 121 284.0614 37 37 //