MassBank Record: MSBNK-Washington_State_Univ-BML01388
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
//