ACCESSION: MSBNK-Washington_State_Univ-BML01379
RECORD_TITLE: 6-Hydroxy-4-methylcoumarin, 6-Hydroxy-4-methyl-2-benzopyrone; LC-ESI-QTOF; MS2; CE 10 ev; [M+H]+
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.659

CH$NAME: 6-Hydroxy-4-methylcoumarin, 6-Hydroxy-4-methyl-2-benzopyrone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₈O₃
CH$EXACT_MASS: 176.047344
CH$SMILES: CC1=CC(=O)OC2=C1C=C(C=C2)O
CH$IUPAC: InChI=1S/C10H8O3/c1-6-4-10(12)13-9-3-2-7(11)5-8(6)9/h2-5,11H,1H3
CH$LINK: CAS 2373-31-1
CH$LINK: CHEMSPIDER 67942
CH$LINK: PUBCHEM CID:75409
CH$LINK: INCHIKEY IRUHWRSITUYICV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90178404

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.820
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 177
MS$FOCUSED_ION: PRECURSOR_M/Z 177.0546
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-0900000000-05b654135499ed973e11
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  103.0581 30 13
  105.0703 212 89
  115.0557 40 17
  116.9472 52 22
  121.0646 189 79
  133.0658 21 9
  147.0446 24 10
  148.0493 55 23
  149.0568 34 14
  176.044 42 18
  177.0543 2384 999
//