MassBank Record: SM821501



 4-Methylcoumarin; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM821501
RECORD_TITLE: 4-Methylcoumarin; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8215

CH$NAME: 4-Methylcoumarin CH$NAME: 4-methylchromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H8O2 CH$EXACT_MASS: 160.05243 CH$SMILES: CC1=CC(=O)OC2=CC=CC=C12 CH$IUPAC: InChI=1S/C10H8O2/c1-7-6-10(11)12-9-5-3-2-4-8(7)9/h2-6H,1H3 CH$LINK: CAS 607-71-6 CH$LINK: PUBCHEM CID:11833 CH$LINK: INCHIKEY PSGQCCSGKGJLRL-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 11340
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$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 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 14.732 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 164.9845 MS$FOCUSED_ION: PRECURSOR_M/Z 161.0597 MS$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$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-03e9-0900000000-9578d765de3964597729 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 59.0494 C3H7O+ 1 59.0491 3.86 79.0543 C6H7+ 1 79.0542 1.11 90.0464 C7H6+ 1 90.0464 0.36 91.0544 C7H7+ 1 91.0542 2.01 95.0492 C6H7O+ 1 95.0491 0.68 101.0598 C5H9O2+ 1 101.0597 1.15 103.0543 C8H7+ 1 103.0542 0.35 105.0449 C6H5N2+ 1 105.0447 1.33 105.0699 C8H9+ 1 105.0699 0.19 117.0699 C9H9+ 1 117.0699 0.21 118.0414 C8H6O+ 1 118.0413 0.67 133.0649 C9H9O+ 1 133.0648 0.51 146.0364 C9H6O2+ 1 146.0362 1.48 161.0598 C10H9O2+ 1 161.0597 0.6 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 59.0494 3216.3 2 79.0543 79828.2 64 90.0464 19995.6 16 91.0544 14388.9 11 95.0492 4994.7 4 101.0598 11530.2 9 103.0543 74392.9 60 105.0449 4435.3 3 105.0699 74101.4 59 117.0699 3081 2 118.0414 131953.7 106 133.0649 966354.2 779 146.0364 4623.2 3 161.0598 1237729.4 999 //