ACCESSION: MSBNK-Eawag-EQ01055609
RECORD_TITLE: 5-methyl-1-phenyl-2(1H)-Pyridone; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 10556
CH$NAME: 5-methyl-1-phenyl-2(1H)-Pyridone
CH$NAME: Pirfenidone
CH$NAME: 5-methyl-1-phenylpyridin-2-one
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H11NO
CH$EXACT_MASS: 185.084064
CH$SMILES: CC1=CN(C(=O)C=C1)C2=CC=CC=C2
CH$IUPAC: InChI=1S/C12H11NO/c1-10-7-8-12(14)13(9-10)11-5-3-2-4-6-11/h2-9H,1H3
CH$LINK: CAS 53179-13-8
CH$LINK: CHEBI 32016
CH$LINK: KEGG D01583
CH$LINK: PUBCHEM CID:40632
CH$LINK: INCHIKEY ISWRGOKTTBVCFA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 37115
AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-211
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.057 min
MS$FOCUSED_ION: BASE_PEAK 186.0908
MS$FOCUSED_ION: PRECURSOR_M/Z 186.0913
MS$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$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-0uxr-9000000000-e356893117dc764f6e99
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.015 C4H2+ 1 50.0151 -1.89
  51.0229 C4H3+ 1 51.0229 -0.98
  53.0384 C4H5+ 1 53.0386 -2.42
  65.0385 C5H5+ 1 65.0386 -0.89
  77.0385 C6H5+ 1 77.0386 -0.56
  80.0496 C5H6N+ 1 80.0495 1.59
  92.0496 C6H6N+ 1 92.0495 1.21
  95.049 C6H7O+ 1 95.0491 -1.52
  115.054 C9H7+ 1 115.0542 -1.6
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  50.015 15279308 74
  51.0229 205834944 999
  53.0384 11399867 55
  65.0385 118568744 575
  77.0385 35392456 171
  80.0496 7686883 37
  92.0496 4822345.5 23
  95.049 19538386 94
  115.054 16112305 78
//
