ACCESSION: MSBNK-Keio_Univ-KO000258
RECORD_TITLE: Acetoacetamide; LC-ESI-QQ; MS2; CE:10 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$EXACT_MASS: 101.04768
CH$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: KEGG C11106
CH$LINK: NIKKAJI J26.750C
CH$LINK: PUBCHEM SID:13288
CH$LINK: INCHIKEY GCPWJFKTWGFEHH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1040164

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 10 V

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

PK$SPLASH: splash10-0002-9000000000-2ede5f98c73785aa3a2a
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  32.100 539604.5 45
  42.400 108911.0 9
  44.800 54455.5 5
  46.000 2346537.0 195
  50.200 3985152.5 331
  57.400 242574.5 20
  58.300 49505.0 4
  62.400 69307.0 6
  64.000 2069309.0 172
  68.000 44554.5 4
  82.200 128713.0 11
  96.900 24752.5 2
  99.900 12039616.0 999
  374.000 29703.0 2
//