ACCESSION: MSBNK-Eawag-EQ01055607
RECORD_TITLE: 5-methyl-1-phenyl-2(1H)-Pyridone; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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: splash10-014i-9100000000-45535288c7b304b994ae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0228 C4H3+ 1 51.0229 -1.5
  53.0385 C4H5+ 1 53.0386 -1.42
  65.0385 C5H5+ 1 65.0386 -1.48
  77.0385 C6H5+ 1 77.0386 -1.45
  91.0539 C7H7+ 1 91.0542 -3.19
  92.0494 C6H6N+ 1 92.0495 -1.28
  95.0491 C6H7O+ 1 95.0491 -0.8
  104.0492 C7H6N+ 1 104.0495 -2.17
  110.0599 C6H8NO+ 1 110.06 -1.51
  115.0541 C9H7+ 1 115.0542 -0.74
  116.0617 C9H8+ 1 116.0621 -2.98
  117.0573 C8H7N+ 1 117.0573 -0.21
  167.0729 C12H9N+ 1 167.073 -0.12
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  51.0228 55723568 245
  53.0385 14565557 64
  65.0385 226506336 999
  77.0385 86968616 383
  91.0539 7478879.5 32
  92.0494 52965456 233
  95.0491 39179716 172
  104.0492 6816751.5 30
  110.0599 60140632 265
  115.0541 15177481 66
  116.0617 4554959.5 20
  117.0573 2442350 10
  167.0729 4506258 19
//
