ACCESSION: MSBNK-Eawag-EQ01055605
RECORD_TITLE: 5-methyl-1-phenyl-2(1H)-Pyridone; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: splash10-01pc-3900000000-4427d68c170648c2ecc7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -1.48
  77.0384 C6H5+ 1 77.0386 -1.74
  92.0494 C6H6N+ 1 92.0495 -1.2
  95.0488 C6H7O+ 1 95.0491 -3.6
  110.0598 C6H8NO+ 1 110.06 -1.78
  115.054 C9H7+ 1 115.0542 -2.4
  128.0622 C10H8+ 1 128.0621 0.93
  141.0695 C11H9+ 1 141.0699 -2.72
  143.0726 C10H9N+ 1 143.073 -2.26
  157.0881 C11H11N+ 1 157.0886 -3.24
  158.0962 C11H12N+ 1 158.0964 -1.64
  168.0805 C12H10N+ 1 168.0808 -1.54
  186.0909 C12H12NO+ 1 186.0913 -2.25
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  65.0385 50645820 245
  77.0384 18216306 88
  92.0494 90754752 439
  95.0488 11510183 55
  110.0598 141571600 685
  115.054 4684605.5 22
  128.0622 5071941 24
  141.0695 9374461 45
  143.0726 21100374 102
  157.0881 3666710 17
  158.0962 40613208 196
  168.0805 5830148 28
  186.0909 206169120 999
//
