MassBank Record: MSBNK-Keio_Univ-KO000045
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
//
system version 2.2.6-SNAPSHOT