MassBank Record: UF419301



 7-Hydroxy-4-methylcoumarin; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF419301
RECORD_TITLE: 7-Hydroxy-4-methylcoumarin; LC-ESI-ITFT; MS2; CE: 55; 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 HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal) AC$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$SPLASH: splash10-004i-0900000000-86b0f5bf4b6d213d6c7d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.0388 C6H5+ 1 77.0386 2.88 79.0545 C6H7+ 1 79.0542 2.98 81.0701 C6H9+ 1 81.0699 2.88 91.0545 C7H7+ 1 91.0542 3.14 93.0702 C7H9+ 1 93.0699 3.5 103.0545 C8H7+ 1 103.0542 3.12 105.0702 C8H9+ 1 105.0699 3 107.0495 C7H7O+ 1 107.0491 2.9 115.0546 C9H7+ 1 115.0542 3.34 121.0652 C8H9O+ 1 121.0648 3.36 131.0496 C9H7O+ 1 131.0491 3.31 132.0576 C9H8O+ 1 132.057 4.42 133.0652 C9H9O+ 1 133.0648 3.1 134.0367 C8H6O2+ 1 134.0362 3.35 135.0447 C8H7O2+ 1 135.0441 4.42 143.0608 C9H7N2+ 1 143.0604 3.06 149.0602 C9H9O2+ 1 149.0597 3.63 177.0551 C10H9O3+ 1 177.0546 2.75 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 77.0388 15092.3 6 79.0545 57805.2 23 81.0701 29128.4 12 91.0545 25029 10 93.0702 42492.2 17 103.0545 68222.9 28 105.0702 464366.4 192 107.0495 16334.4 6 115.0546 41389.2 17 121.0652 436175 180 131.0496 20885.8 8 132.0576 5610.6 2 133.0652 102450.2 42 134.0367 2449.5 1 135.0447 5452.8 2 143.0608 7206.8 2 149.0602 76371.1 31 177.0551 2411911.5 999 //