ACCESSION: MSBNK-BS-BS003521
RECORD_TITLE: Farrerol; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.11.23)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

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$LINK: CAS 24211-30-1
CH$LINK: INCHIKEY DYHOLQACRGJEHX-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:91144

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
//