MassBank Record: MSBNK-EPA-ENTACT_AGILENT000022
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
//
system version 2.2.8-SNAPSHOT