ACCESSION: MSBNK-Eawag-EQ01055606
RECORD_TITLE: 5-methyl-1-phenyl-2(1H)-Pyridone; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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: splash10-03xu-9800000000-b5214c5f17828e8295b6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.68
  53.0385 C4H5+ 1 53.0386 -1.13
  65.0385 C5H5+ 1 65.0386 -1.01
  77.0385 C6H5+ 1 77.0386 -0.56
  80.0496 C5H6N+ 1 80.0495 1.02
  92.0494 C6H6N+ 1 92.0495 -1.28
  95.0491 C6H7O+ 1 95.0491 -0.39
  104.0495 C7H6N+ 1 104.0495 0.1
  110.0599 C6H8NO+ 1 110.06 -1.3
  115.0541 C9H7+ 1 115.0542 -1.07
  128.0619 C10H8+ 1 128.0621 -0.86
  141.0697 C11H9+ 1 141.0699 -1.53
  143.0729 C10H9N+ 1 143.073 -0.23
  153.0574 C11H7N+ 1 153.0573 0.33
  157.0884 C11H11N+ 1 157.0886 -1.39
  158.0961 C11H12N+ 1 158.0964 -2.03
  168.0808 C12H10N+ 1 168.0808 -0.09
  186.0909 C12H12NO+ 1 186.0913 -2.25
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  51.0229 9404639 51
  53.0385 10433535 57
  65.0385 153900176 848
  77.0385 60723768 334
  80.0496 5011057.5 27
  92.0494 137068064 755
  95.0491 30818810 169
  104.0495 13815999 76
  110.0599 181147008 999
  115.0541 11390237 62
  128.0619 7201513.5 39
  141.0697 13761820 75
  143.0729 31393214 173
  153.0574 6716029 37
  157.0884 5079628.5 28
  158.0961 34839544 192
  168.0808 2401510 13
  186.0909 72553136 400
//
