MassBank Record: MSBNK-Keio_Univ-KO000259
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
//