MassBank Record: KO000261

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Acetoacetamide; LC-ESI-QQ; MS2; CE:40 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO000261
RECORD_TITLE: Acetoacetamide; LC-ESI-QQ; MS2; CE:40 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A165

CH$NAME: Acetoacetamide
CH$NAME: AAA
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C4H7NO2
CH$EXACT_MASS: 101.0476799999999997226041159592568874359130859375
CH$SMILES: CC(=O)CC(N)=O
CH$IUPAC: InChI=1S/C4H7NO2/c1-3(6)2-4(5)7/h2H2,1H3,(H2,5,7)
CH$LINK: CAS 5977-14-0
CH$LINK: CHEBI 28515
CH$LINK: COMPTOX DTXSID1040164
CH$LINK: INCHIKEY GCPWJFKTWGFEHH-UHFFFAOYSA-N
CH$LINK: KEGG C11106
CH$LINK: NIKKAJI J26.750C
CH$LINK: PUBCHEM SID:13288

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 100
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0005-9000000000-1a8182643738b63f1113
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  30.400 14851.5 42
  32.300 118812.0 338
  41.200 108911.0 310
  41.900 59406.0 169
  46.300 351485.5 999
  49.300 19802.0 56
  57.100 113861.5 324
  64.400 19802.0 56
  66.900 44554.5 127
  142.800 54455.5 155
//