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MassBank Record: MSBNK-BS-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)

ACCESSION: MSBNK-BS-BS003681
RECORD_TITLE: Sorbifolin; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.01.04)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

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$LINK: CAS 23130-22-5
CH$LINK: COMPTOX DTXSID70177697
CH$LINK: INCHIKEY UWARRXZVZDFPQU-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:3084390

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
//

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