ACCESSION: MSBNK-Washington_State_Univ-BML01400
RECORD_TITLE: 7-chloro-4-methyl-2-oxochromen-6-yl propanoate; 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 1.101

CH$NAME: 7-chloro-4-methyl-2-oxochromen-6-yl propanoate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₁₁ClO₄
CH$EXACT_MASS: 266.034587
CH$SMILES: CCC(=O)OC1=C(C=C2C(=C1)C(=CC(=O)O2)C)Cl
CH$IUPAC: InChI=1S/C13H11ClO4/c1-3-12(15)18-11-5-8-7(2)4-13(16)17-10(8)6-9(11)14/h4-6H,3H2,1-2H3
CH$LINK: CHEMSPIDER 586875
CH$LINK: PUBCHEM CID:673993
CH$LINK: INCHIKEY GFMFCUGMHTWVTG-UHFFFAOYSA-N

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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 8.059
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 155
MS$FOCUSED_ION: PRECURSOR_M/Z 267.0419
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-059t-0900000000-8abfe44a05e76e8122a4
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  103.0541 87 639
  119.0485 74 544
  120.0567 118 867
  131.0471 66 485
  132.0576 85 624
  147.0394 83 610
  147.0501 37 272
  148.0504 80 588
  155.0254 136 999
  155.3043 20 147
//