MassBank Record: SM817901



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


ACCESSION: SM817901
RECORD_TITLE: Cumarin; 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 8179

CH$NAME: Cumarin CH$NAME: Coumarin CH$NAME: chromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H6O2 CH$EXACT_MASS: 146.03678 CH$SMILES: O=C1OC2=CC=CC=C2C=C1 CH$IUPAC: InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H CH$LINK: CAS 91-64-5 CH$LINK: CHEBI 28794 CH$LINK: KEGG D07751 CH$LINK: PUBCHEM CID:323 CH$LINK: INCHIKEY ZYGHJZDHTFUPRJ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 13848793
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 7.095 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 147.0438 MS$FOCUSED_ION: PRECURSOR_M/Z 147.0441 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$SPLASH: splash10-0002-0900000000-0ac49ca1676aa2241ed9 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.0386 C6H5+ 1 77.0386 -0.27 91.0542 C7H7+ 1 91.0542 -0.59 95.0491 C6H7O+ 1 95.0491 -0.53 102.0464 C8H6+ 1 102.0464 0.13 103.0542 C8H7+ 1 103.0542 -0.54 105.0446 C6H5N2+ 1 105.0447 -1.06 119.0492 C8H7O+ 1 119.0491 0.23 147.0439 C9H7O2+ 1 147.0441 -0.88 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 77.0386 114069.8 1 91.0542 4807781 83 95.0491 222711.5 3 102.0464 87555.2 1 103.0542 15356255 266 105.0446 65592.4 1 119.0492 208139.3 3 147.0439 57492340 999 //