MassBank Record: MSBNK-EPA-ENTACT_AGILENT002476
ACCESSION: MSBNK-EPA-ENTACT_AGILENT002476
RECORD_TITLE: N-Methylacetoacetamide; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY
CH$NAME: N-Methylacetoacetamide
CH$NAME: DTXSID9040138
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C5H9NO2
CH$EXACT_MASS: 115.0633285391
CH$SMILES: CC(=O)CC(=O)NC
CH$IUPAC: InChI=1S/C5H9NO2/c1-4(7)3-5(8)6-2/h3H2,1-2H3,(H,6,8)
CH$LINK: CAS
20306-75-6
CH$LINK: INCHIKEY
ATWLCPHWYPSRBQ-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:88483
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$FOCUSED_ION: PRECURSOR_M/Z 116.0706049908
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0
PK$SPLASH: splash10-0006-9000000000-5d1d3d068c465a95c2c1
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
32.049476 2.208524 22
39.022927 2.093267 20
41.026001 1.198558 11
41.038577 1.553272 15
43.017841 99.999995 999
43.041651 1.806357 18
43.054227 1.259831 12
45.033491 1.104685 11
55.054227 1.236538 12
56.049476 2.351333 23
58.02874 17.722555 177
70.065126 4.223197 42
85.028406 2.112373 21
//
system version 2.2.8-SNAPSHOT