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MassBank Record: BML01406

6-Hydroxy-4-methylcoumarin, 6-Hydroxy-4-methyl-2-benzopyrone; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BML01406
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 NEGATIVE
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 4.852
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 175
MS$FOCUSED_ION: PRECURSOR_M/Z 175.0400
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-0900000000-eb521a155c0db80315a5
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  101.0375 82 1
  102.0494 43 1
  103.0529 48 1
  104.0236 39 0
  105.0326 63 1
  107.0511 34 0
  108.0195 92 1
  117.0356 30 0
  119.0496 679 8
  125.3761 32 0
  129.0341 125 2
  130.0363 28 0
  131.0497 6134 76
  131.0829 215 3
  131.1093 72 1
  131.1322 53 1
  131.1558 82 1
  131.1945 22 0
  131.3417 20 0
  131.4999 22 0
  131.532 31 0
  131.7347 22 0
  132.0218 258 3
  133.0254 98 1
  133.0358 61 1
  145.0288 50 1
  146.0374 127 2
  147.0444 2288 28
  147.0771 97 1
  147.1001 36 0
  147.1582 33 0
  147.3199 22 0
  154.9375 32 0
  157.0311 25 0
  159.8692 20 0
  160.015 1874 23
  160.0456 56 1
  160.0547 25 0
  160.1333 29 0
  165.768 28 0
  174.0297 348 4
  174.0506 33 0
  174.8388 35 0
  174.9504 26 0
  174.9991 30 0
  175.0393 80334 999
//

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