MassBank Record: BS003522



 Farrerol; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003522
RECORD_TITLE: Farrerol; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-
DATE: 2017.12.01 (2013.11.23)
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$NAME: Farrerol CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C17H16O5 CH$EXACT_MASS: 300.0998 CH$SMILES: C(C1=C(C2=C(C(=C1O[H])C([H])([H])[H])OC(C(C2=O)([H])[H])(C3=C(C(=C(C(=C3[H])[H])O[H])[H])[H])[H])O[H])([H])([H])[H] CH$IUPAC: InChI=1S/C17H16O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-3-5-11(18)6-4-10/h3-6,13,18,20-21H,7H2,1-2H3 CH$LINK: INCHIKEY DYHOLQACRGJEHX-UHFFFAOYSA-N CH$LINK: CAS 24211-30-1
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.015 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.882-1505.22 AC$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$CHROMATOGRAPHY: RETENTION_TIME 795.6 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 299.0928 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-014i-0900000000-fd1b6c2ff18982e1b001 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 111.0447 64 64 119.0503 999 999 120.0536 64 64 121.0287 9 9 123.0451 18 18 135.0453 352 352 136.0482 24 24 145.0292 24 24 151.0404 71 71 161.0607 10 10 164.0483 8 8 165.0554 24 24 179.0349 486 486 180.0382 31 31 193.0504 79 79 205.0504 31 31 229.0861 11 11 257.0823 19 19 299.0928 53 53 //

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