MassBank Record: UF419303



 7-Hydroxy-4-methylcoumarin; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF419303
RECORD_TITLE: 7-Hydroxy-4-methylcoumarin; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4193

CH$NAME: 7-Hydroxy-4-methylcoumarin CH$NAME: 4-Methylumbelliferone CH$NAME: 7-Hydroxy-4-methylchromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H8O3 CH$EXACT_MASS: 176.0473 CH$SMILES: CC1=CC(=O)OC2=CC(O)=CC=C12 CH$IUPAC: InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3 CH$LINK: CAS 90-33-5 CH$LINK: CHEBI 17224 CH$LINK: KEGG D00170 CH$LINK: PUBCHEM CID:5280567 CH$LINK: INCHIKEY HSHNITRMYYLLCV-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4444190
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 20.082 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.1332 MS$FOCUSED_ION: PRECURSOR_M/Z 177.0546 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-004i-0900000000-7fc315d9b189e4a3714a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.0387 C6H5+ 1 77.0386 1.6 79.0544 C6H7+ 1 79.0542 2.69 81.0701 C6H9+ 1 81.0699 2.69 93.0701 C7H9+ 1 93.0699 2.03 103.0545 C8H7+ 1 103.0542 2.75 105.0701 C8H9+ 1 105.0699 2.56 115.0546 C9H7+ 1 115.0542 3.21 121.0652 C8H9O+ 1 121.0648 3.04 131.0497 C9H7O+ 1 131.0491 3.9 133.0652 C9H9O+ 1 133.0648 3.1 143.0609 C9H7N2+ 1 143.0604 3.7 149.0602 C9H9O2+ 1 149.0597 3.63 177.0551 C10H9O3+ 1 177.0546 2.66 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 77.0387 2473.4 1 79.0544 27477.1 14 81.0701 2156 1 93.0701 3839.2 1 103.0545 30367.6 15 105.0701 432074.8 223 115.0546 25271.8 13 121.0652 87431.4 45 131.0497 10173.8 5 133.0652 89539 46 143.0609 3542.9 1 149.0602 39944.9 20 177.0551 1930613.8 999 //