MassBank Record: UF419302



 7-Hydroxy-4-methylcoumarin; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF419302
RECORD_TITLE: 7-Hydroxy-4-methylcoumarin; LC-ESI-ITFT; MS2; CE: 80; 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
PUBLICATION: 
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: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal) AC$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$SPLASH: splash10-dz00000000-a9a881320118c48b5164 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.0387 C6H5+ 1 77.0386 1.99 79.0544 C6H7+ 1 79.0542 2.21 81.0701 C6H9+ 1 81.0699 2.5 91.0545 C7H7+ 1 91.0542 2.47 93.0701 C7H9+ 1 93.0699 2.36 103.0545 C8H7+ 1 103.0542 2.53 105.0701 C8H9+ 1 105.0699 2.27 107.0494 C7H7O+ 1 107.0491 2.54 115.0545 C9H7+ 1 115.0542 2.68 121.0651 C8H9O+ 1 121.0648 2.73 131.0495 C9H7O+ 1 131.0491 2.85 132.0573 C9H8O+ 1 132.057 2.8 133.0652 C9H9O+ 1 133.0648 2.99 134.0366 C8H6O2+ 1 134.0362 3.12 135.0445 C8H7O2+ 1 135.0441 3.07 149.0602 C9H9O2+ 1 149.0597 3.33 177.055 C10H9O3+ 1 177.0546 2.4 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 77.0387 207016.9 280 79.0544 171590.5 232 81.0701 71905.5 97 91.0545 233038.6 315 93.0701 242442.4 328 103.0545 533923.1 722 105.0701 368131.1 498 107.0494 46035.4 62 115.0545 75139 101 121.0651 738370 999 131.0495 49217.2 66 132.0573 21170 28 133.0652 32357.1 43 134.0366 24331.7 32 135.0445 7506.8 10 149.0602 36013.8 48 177.055 390544.8 528 //