MassBank Record: BS003304



 Vitexin; LC-ESI-QTOF; MS2; CE:60 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003304
RECORD_TITLE: Vitexin; LC-ESI-QTOF; MS2; CE:60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.023 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8815-2005.3 AC$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$SPLASH: splash10-00lr-0980000000-a7106606775ccbb5f877 PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 117.0341 999 999 118.0372 80 80 119.0499 89 89 121.0288 184 184 125.0242 34 34 133.0276 34 34 135.0437 198 198 136.0313 31 31 145.0287 36 36 148.0176 39 39 149.0235 67 67 159.0437 153 153 161.0240 233 233 163.0297 120 120 165.0189 43 43 169.0633 29 29 196.0523 34 34 197.0600 31 31 211.0671 43 43 215.0701 38 38 223.0385 30 30 224.0464 67 67 225.0539 53 53 237.0542 73 73 238.0619 37 37 239.0643 129 129 240.0508 55 55 241.0504 39 39 253.0487 70 70 254.0551 34 34 268.0373 121 121 269.0439 69 69 281.0449 150 150 282.0522 91 91 283.0600 916 916 284.0630 150 150 293.0438 92 92 295.0598 31 31 311.0540 32 32 //