MassBank Record: MSBNK-EPA-ENTACT_AGILENT001341
ACCESSION: MSBNK-EPA-ENTACT_AGILENT001341
RECORD_TITLE: Acetoacetanilide; ESI-QTOF; MS2; CE: 20; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY
CH$NAME: Acetoacetanilide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H11NO2
CH$EXACT_MASS: 177.0789786029
CH$SMILES: CC(=O)CC(=O)NC1C=CC=CC=1
CH$IUPAC: InChI=1S/C10H11NO2/c1-8(12)7-10(13)11-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,11,13)
CH$LINK: CAS
102-01-2
CH$LINK: INCHIKEY
DYRDKSSFIWVSNM-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:7592
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
MS$FOCUSED_ION: PRECURSOR_M/Z 178.0862550546
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0
PK$SPLASH: splash10-0006-9100000000-08bb0b24bbd5412da17a
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
43.017841 63.019933 629
43.041651 1.661132 16
43.054227 1.025259 10
59.049141 5.160058 51
65.038577 1.074609 10
77.038577 12.793443 127
85.028406 11.43615 114
91.054227 1.464037 14
92.049476 10.180679 101
94.065126 100.000001 999
118.065126 4.41408 44
120.04439 28.726799 286
//
system version 2.2.6-SNAPSHOT