MassBank Record: BS003521



 Farrerol; 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: BS003521
RECORD_TITLE: Farrerol; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.018 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 299.09 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-014i-0900000000-323d60031234fb0e799a PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 111.0447 65 65 117.0348 28 28 119.0502 999 999 120.0532 57 57 123.0450 54 54 135.0453 164 164 136.0498 15 15 145.0300 19 19 151.0401 56 56 165.0548 33 33 179.0347 60 60 193.0505 21 21 229.0860 16 16 //

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