ACCESSION: MSBNK-Washington_State_Univ-BML01388
RECORD_TITLE: 6-Hydroxy-4-methylcoumarin, 6-Hydroxy-4-methyl-2-benzopyrone; LC-ESI-QTOF; MS2; CE 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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$FOCUSED_ION: BASE_PEAK 121
MS$FOCUSED_ION: PRECURSOR_M/Z 177.0546
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0kor-0900000000-3aa1e99bb1ed434c4654
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  103.0541 326 697
  105.0694 323 691
  115.0549 83 178
  116.9482 22 47
  121.0645 467 999
  121.0935 26 56
  131.0487 69 148
  147.0371 29 62
  147.0459 34 73
  148.0527 36 77
  149.0569 87 186
  177.0548 359 768
//