MassBank Record: BS003012



 Chrysin; 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: BS003012
RECORD_TITLE: Chrysin; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]-
DATE: 2017.12.01 (2013.07.31)
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$NAME: Chrysin CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C15H10O4 CH$EXACT_MASS: 254.0579 CH$SMILES: C1(=C(C(=C(C(=C1[H])[H])C2=C(C(=O)C3=C(C(=C(C(=C3O2)[H])O[H])[H])O[H])[H])[H])[H])[H] CH$IUPAC: InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H CH$LINK: INCHIKEY RTIXKCRFFJGDFG-UHFFFAOYSA-N CH$LINK: CAS 480-40-0 CH$LINK: COMPTOX DTXSID1022396
AC$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: PEAK_WIDTH 0.022 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8803-3005.46 AC$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$CHROMATOGRAPHY: RETENTION_TIME 836.256 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 253.055 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0fr6-0900000000-eee4ea35750adc10ef1b PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 101.0413 400 400 107.0154 340 340 108.0198 25 25 115.0573 179 179 117.0357 82 82 119.0523 647 647 120.0252 24 24 120.0553 39 39 121.0330 66 66 127.0577 21 21 139.0571 26 26 141.0353 40 40 141.0724 18 18 143.0527 999 999 144.0555 83 83 145.0319 465 465 146.0348 26 26 148.0184 22 22 151.0070 112 112 151.0597 20 20 153.0721 42 42 155.0532 55 55 156.0543 18 18 157.0691 47 47 165.0745 101 101 167.0556 84 84 169.0336 23 23 169.0736 20 20 180.0617 30 30 181.0677 67 67 183.0497 29 29 185.0617 34 34 197.0643 26 26 208.0568 19 19 209.0609 70 70 253.0546 203 203 254.0570 47 47 255.0592 19 19 //

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