MassBank Record: MSBNK-EPA-ENTACT_AGILENT001824
ACCESSION: MSBNK-EPA-ENTACT_AGILENT001824
RECORD_TITLE: N-(2,4-Dimethylphenyl)-3-oxobutanamide; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY
CH$NAME: N-(2,4-Dimethylphenyl)-3-oxobutanamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H15NO2
CH$EXACT_MASS: 205.1102787305
CH$SMILES: CC(=O)CC(=O)NC1=CC=C(C)C=C1C
CH$IUPAC: InChI=1S/C12H15NO2/c1-8-4-5-11(9(2)6-8)13-12(15)7-10(3)14/h4-6H,7H2,1-3H3,(H,13,15)
CH$LINK: CAS
97-36-9
CH$LINK: INCHIKEY
HGVIAKXYAZRSEG-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:222464
AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
MS$FOCUSED_ION: PRECURSOR_M/Z 206.1175551822
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0
PK$SPLASH: splash10-0a6u-9700000000-632790077282598bc7c8
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
41.038577 2.863402 28
42.033826 1.043482 10
43.017841 99.999996 999
43.041651 2.57092 25
43.054227 1.474837 14
51.022927 3.093009 30
59.049141 13.394769 133
65.038577 1.549715 15
77.038577 69.224073 691
79.054227 43.863355 438
79.075356 1.566273 15
80.049476 1.805731 18
80.062052 1.147111 11
85.028406 5.977992 59
91.054227 6.690381 66
92.049476 1.015236 10
93.057301 1.225531 12
93.069877 8.881248 88
94.065126 1.305195 13
103.054227 24.396332 243
104.062052 1.553096 15
105.057301 1.175144 11
105.069877 52.342814 522
106.065126 19.74819 197
107.072951 80.545267 804
119.072951 1.77032 17
120.080776 29.846422 298
122.096426 17.171769 171
130.065126 1.89151 18
131.072951 1.08058 10
//
system version 2.2.8-SNAPSHOT