MassBank Record: KO002178

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Acetylcholine; LC-ESI-QQ; MS2; CE:10 V; M+

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

ACCESSION: KO002178
RECORD_TITLE: Acetylcholine; LC-ESI-QQ; MS2; CE:10 V; M+
DATE: 2016.01.19 (Created 2007.07.07, modified 2012.05.21)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A060

CH$NAME: Acetylcholine
CH$NAME: O-Acetylcholine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H16NO2+
CH$EXACT_MASS: 146.1181
CH$SMILES: CC(=O)OCC[N+1](C)(C)C
CH$IUPAC: InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
CH$LINK: CAS 51-84-3
CH$LINK: CHEBI 15355
CH$LINK: CHEMPDB ACH
CH$LINK: COMPTOX DTXSID8075334
CH$LINK: INCHIKEY OIPILFWXSMYKGL-UHFFFAOYSA-N
CH$LINK: KEGG C01996
CH$LINK: NIKKAJI J4.127K
CH$LINK: PUBCHEM SID:5093

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE: MS2
AC$MASS_SPECTROMETRY: ION_MODE: POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 146
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+

PK$SPLASH: splash10-0002-1900000000-2da10e016ac539b6e981
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  50.3 722773.0 3.0
  60.0 1960400.0 7.0
  72.2 24752.5 1.0
  78.1 381188.0 1.0
  81.2 34653.5 1.0
  81.9 89109.0 1.0
  82.9 54455.5 1.0
  85.9 39604.0 1.0
  87.0 3.06882E7 114.0
  93.3 24752.5 1.0
  94.3 14851.5 1.0
  96.9 19802.0 1.0
  105.4 19802.0 1.0
  110.0 99010.0 1.0
  111.2 613862.0 2.0
  114.0 262376.0 1.0
  117.0 64356.5 1.0
  127.6 49505.0 1.0
  129.1 3896040.0 15.0
  146.1 2.68134E8 999.0
//