ACCESSION: MSBNK-EPA-ENTACT_AGILENT000022
RECORD_TITLE: N-(2-Methylphenyl)-3-oxobutanamide; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: N-(2-Methylphenyl)-3-oxobutanamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₁₃NO₂
CH$EXACT_MASS: 191.0946286667
CH$SMILES: CC(=O)CC(=O)NC1C=CC=CC=1C
CH$IUPAC: InChI=1S/C11H13NO2/c1-8-5-3-4-6-10(8)12-11(14)7-9(2)13/h3-6H,7H2,1-2H3,(H,12,14)
CH$LINK: CAS 93-68-5
CH$LINK: INCHIKEY TVZIWRMELPWPPR-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:7154

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 190.087352215
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0a5c-9100000000-d47d718d4f81b5800246
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  39.024024 4.616919 46
  41.003288 100.000002 999
  41.027098 1.951435 19
  41.039674 1.026495 10
  42.011113 1.974796 19
  57.034588 75.186827 751
  57.058398 1.364405 13
  58.042413 2.236641 22
  65.003288 2.928715 29
  65.998537 1.302321 13
  83.013853 73.122447 730
  83.050238 1.177839 11
  84.021678 3.379661 33
  106.066223 30.501303 304
  107.074048 2.753117 27
//