ACCESSION: MSBNK-Keio_Univ-KO000259
RECORD_TITLE: Acetoacetamide; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-0532-9100000000-bbb2d73faf764253e31e
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  32.400 435644.0 290
  39.000 69307.0 46
  40.200 34653.5 23
  42.300 301980.5 201
  46.100 1500001.5 999
  57.200 1455447.0 969
  59.700 79208.0 53
  82.400 529703.5 353
  82.900 19802.0 13
  100.200 673268.0 448
  957.500 49505.0 33
//