ACCESSION: MSBNK-Keio_Univ-KO000045
RECORD_TITLE: Acetate; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-0a4i-9000000000-fb6d2f6298dd5bc37c2e
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  32.200 212871.5 218
  41.200 207921.0 213
  42.100 198020.0 203
  44.100 49505.0 51
  44.800 14851.5 15
  48.800 24752.5 25
  50.900 39604.0 41
  52.800 54455.5 56
  54.400 54455.5 56
  55.800 89109.0 91
  56.700 84158.5 86
  57.500 202970.5 208
  58.000 435644.0 446
  59.100 975248.5 999
  59.900 212871.5 218
  60.700 39604.0 41
//