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MassBank Record: MSBNK-BS-BS003289

6,8-Dimethyl-4-hydroxycoumarin; LC-ESI-QTOF; MS2; CE:10 eV; [M-H]-

Mass Spectrum
150.0160.0170.0180.0190.0m/z0.000200.0400.0600.0800.01000Abundance
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-BS-BS003289
RECORD_TITLE: 6,8-Dimethyl-4-hydroxycoumarin; LC-ESI-QTOF; MS2; CE:10 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.01.10)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 6,8-Dimethyl-4-hydroxycoumarin
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C11H10O3
CH$EXACT_MASS: 190.0630
CH$SMILES: C(C=1C(=C(C([H])([H])[H])C=2OC(=O)C(=C(O[H])C2C1[H])[H])[H])([H])([H])[H]
CH$IUPAC: InChI=1S/C11H10O3/c1-6-3-7(2)11-8(4-6)9(12)5-10(13)14-11/h3-5,12H,1-2H3
CH$LINK: CAS 55004-76-7
CH$LINK: COMPTOX DTXSID90716148
CH$LINK: INCHIKEY HVHIQQVTLCUBKA-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:54710971

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.0094
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8744-1505.11
AC$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 669 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 189.0561
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-000i-0900000000-713b6db8c013d1bc7e52
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  145.0661 50 50
  189.0561 999 999
  190.0592 68 68
//

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