MassBank Record: MSBNK-Keio_Univ-KO000258
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
//