ACCESSION: MSBNK-Keio_Univ-KO000044
RECORD_TITLE: Acetate; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-0a4i-9000000000-2bbab52cd9d076b89b2c
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  32.400 262376.5 20
  39.500 9901.0 1
  41.000 262376.5 20
  41.900 282178.5 22
  43.700 14851.5 1
  56.200 103960.5 8
  57.100 89109.0 7
  58.000 297030.0 23
  59.200 12866349.5 999
  59.700 188119.0 15
//