MassBank Record: SM834801



 2-Methyl-6-phenyl-4H-pyran-4-one; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM834801
RECORD_TITLE: 2-Methyl-6-phenyl-4H-pyran-4-one; 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 8348

CH$NAME: 2-Methyl-6-phenyl-4H-pyran-4-one CH$NAME: 2-methyl-6-phenylpyran-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H10O2 CH$EXACT_MASS: 186.06808 CH$SMILES: CC1=CC(=O)C=C(O1)C1=CC=CC=C1 CH$IUPAC: InChI=1S/C12H10O2/c1-9-7-11(13)8-12(14-9)10-5-3-2-4-6-10/h2-8H,1H3 CH$LINK: CAS 1013-99-6 CH$LINK: PUBCHEM CID:120521 CH$LINK: INCHIKEY PEYODCCEJQCEBL-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 107597
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.340 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 187.0751 MS$FOCUSED_ION: PRECURSOR_M/Z 187.0754 MS$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: splash10-000i-0900000000-3252d622aa2b94118ece PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 68.9971 C3HO2+ 1 68.9971 0.09 85.0284 C4H5O2+ 1 85.0284 -0.48 91.0542 C7H7+ 1 91.0542 -0.51 103.0542 C8H7+ 1 103.0542 -0.25 105.0335 C7H5O+ 1 105.0335 -0.38 129.0335 C9H5O+ 1 129.0335 0.35 131.0854 C10H11+ 1 131.0855 -0.91 141.0699 C11H9+ 1 141.0699 -0.05 144.057 C10H8O+ 1 144.057 0.49 187.0753 C12H11O2+ 1 187.0754 -0.47 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 68.9971 724304.2 1 85.0284 1847412.6 3 91.0542 2098347.5 3 103.0542 2099303.5 4 105.0335 1831440.4 3 129.0335 594420.2 1 131.0854 959690.7 1 141.0699 756455.8 1 144.057 731389.6 1 187.0753 524160224 999 //