ACCESSION: MSBNK-Washington_State_Univ-BML01418
RECORD_TITLE: 6-Hydroxy-4-methylcoumarin, 6-Hydroxy-4-methyl-2-benzopyrone; LC-ESI-QTOF; MS2; CE 40 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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 4.852
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 119
MS$FOCUSED_ION: PRECURSOR_M/Z 175.0400
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-015a-0900000000-836e9d2ad0be6e191a76
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  101.0418 128 99
  102.0493 73 57
  103.0185 153 119
  103.0548 276 214
  104.0274 350 272
  105.0326 146 113
  106.0072 41 32
  107.8949 20 16
  108.0247 177 137
  109.0332 42 33
  117.0338 379 294
  117.0674 23 18
  118.0421 36 28
  119.0496 1286 999
  119.0739 43 33
  119.1003 27 21
  119.1514 23 18
  121.0286 157 122
  124.5474 53 41
  129.0372 87 68
  130.0392 31 24
  131.0505 135 105
  132.0209 1068 830
  132.048 50 39
  132.0765 23 18
  133.0276 116 90
  133.9978 23 18
  145.0276 550 427
  145.0598 24 19
  146.0374 215 167
  146.0516 20 16
  147.0436 308 239
  147.056 35 27
  150.1976 24 19
  158.0376 56 44
  160.0166 429 333
  160.0602 29 23
  173.0239 65 50
  174.0312 180 140
  175.0411 31 24
//