ACCESSION: MSBNK-BS-BS003291
RECORD_TITLE: 6,8-Dimethyl-4-hydroxycoumarin; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.014
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$FOCUSED_ION: PRECURSOR_M/Z 189
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0002-0900000000-85138ec408210e97fc7d
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  102.0463 94 94
  115.0564 105 105
  117.0670 51 51
  130.0430 86 86
  133.0273 65 65
  144.0575 310 310
  145.0657 999 999
  146.0401 56 56
  146.0684 161 161
  159.0469 120 120
//