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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)

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$LINK: PUBCHEM SID:3335
CH$LINK: INCHIKEY QTBSBXVTEAMEQO-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5024394

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
//

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