MassBank Record: BS003681



 Sorbifolin; 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: BS003681
RECORD_TITLE: Sorbifolin; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]-
DATE: 2017.12.01 (2014.01.04)
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$NAME: Sorbifolin CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C16H12O6 CH$EXACT_MASS: 300.0634 CH$SMILES: C(OC1=C(C(=C2C(=C1[H])OC(=C(C2=O)[H])C3=C(C(=C(C(=C3[H])[H])O[H])[H])[H])O[H])O[H])([H])([H])[H] CH$IUPAC: InChI=1S/C16H12O6/c1-21-13-7-12-14(16(20)15(13)19)10(18)6-11(22-12)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3 CH$LINK: INCHIKEY UWARRXZVZDFPQU-UHFFFAOYSA-N CH$LINK: CAS 23130-22-5 CH$LINK: COMPTOX DTXSID70177697
AC$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$MASS_SPECTROMETRY: PEAK_WIDTH 0.017 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8822-1505.25 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 538.8 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 299.1 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-00nr-0960000000-b6f17442e4ac7f5cb5be PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 110.0022 59 59 116.0291 66 66 117.0351 749 749 119.0498 65 65 134.0009 82 82 136.0152 66 66 136.9884 999 999 137.9928 99 99 139.0049 84 84 143.0481 58 58 156.0588 64 64 164.0108 143 143 165.9910 85 85 183.0466 90 90 184.0532 113 113 185.0246 82 82 186.0325 146 146 200.0491 117 117 211.0421 137 137 212.0495 143 143 227.0372 427 427 228.0439 179 179 255.0329 153 153 256.0394 85 85 283.0283 271 271 284.0348 565 565 285.0389 53 53 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)