MassBank Record: KO000046



 Acetate; LC-ESI-QQ; MS2; CE:50 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000046
RECORD_TITLE: Acetate; LC-ESI-QQ; MS2; CE:50 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 A029

CH$NAME: Acetate CH$NAME: Glacial acetic acid CH$NAME: Ethanoic acid CH$NAME: Acetic acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C2H4O2 CH$EXACT_MASS: 60.02113 CH$SMILES: CC(O)=O CH$IUPAC: InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4) CH$LINK: CAS 64-19-7 CH$LINK: CHEBI 30089 CH$LINK: CHEMPDB ACT CH$LINK: KEGG C00033 CH$LINK: NIKKAJI J2.355H CH$LINK: PUBCHEM SID:3335
AC$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 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 59 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a4i-9000000000-bc47c47ade16451259c7 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 32.000 113861.5 99 38.900 19802.0 17 39.900 64356.5 56 41.300 158416.0 138 41.900 99010.0 86 43.100 14851.5 13 43.800 34653.5 30 50.900 29703.0 26 52.200 69307.0 60 53.900 79208.0 69 55.100 123762.5 108 56.000 217822.0 189 56.400 292079.5 254 57.100 430693.5 375 57.900 930694.0 810 59.100 1148516.0 999 59.700 207921.0 181 60.400 108911.0 95 61.300 49505.0 43 64.200 39604.0 34 //