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MassBank Record: MSBNK-BS-BS003519

Farrerol; LC-ESI-QTOF; MS2; CE:20 eV; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-BS-BS003519
RECORD_TITLE: Farrerol; LC-ESI-QTOF; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.016
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$FOCUSED_ION: PRECURSOR_M/Z 299.0926
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0002-0691000000-533002325412fa08357e
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  111.0452 6 6
  119.0504 155 155
  120.0538 10 10
  135.0454 65 65
  136.0489 5 5
  145.0298 7 7
  151.0402 9 9
  153.0553 6 6
  179.0351 442 442
  180.0380 29 29
  181.0400 2 2
  193.0508 21 21
  197.0448 5 5
  205.0503 24 24
  206.0545 3 3
  255.1022 4 4
  257.0817 8 8
  281.0815 4 4
  299.0926 999 999
  300.0956 112 112
  301.0985 13 13
//

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