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MassBank Record: KO000042

Acetate; LC-ESI-QQ; MS2; CE:10 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO000042
RECORD_TITLE: Acetate; 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 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 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 59
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-9000000000-a845ea0157abb3d7783b
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  32.200 64356.5 1
  41.000 49505.0 1
  58.200 5742580.0 2
  59.000 2299061705.0 999
  77.000 29703.0 1
//

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