ACCESSION: MSBNK-BS-BS003678
RECORD_TITLE: Sorbifolin; LC-ESI-QTOF; MS
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$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.015
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8817-1505.26
AC$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$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0002-0091000000-5a1bac0db97a66bc2824
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  283.0277 6 6
  284.0355 5 5
  297.0444 44 44
  298.0479 6 6
  299.0601 999 999
  300.0637 128 128
  301.0651 14 14
  315.0549 55 55
  316.0578 8 8
  595.0914 5 5
  597.1084 33 33
  598.1121 10 10
  599.1236 55 55
  600.1266 15 15
  613.1022 6 6
  615.1187 25 25
  616.1214 7 7
  631.1132 9 9
  666.0226 7 7
//