ACCESSION: MSBNK-Keio_Univ-KO002179
RECORD_TITLE: Acetylcholine; LC-ESI-QQ; MS2; CE:20 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$EXACT_MASS: 146.11810
CH$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$LINK: KEGG C01996
CH$LINK: NIKKAJI J4.127K
CH$LINK: PUBCHEM SID:5093
CH$LINK: INCHIKEY OIPILFWXSMYKGL-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8075334

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 20 V

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

PK$SPLASH: splash10-000i-9000000000-7efaaa08a6c43d816358
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  43.100 415842.0 2
  49.600 39604.0 1
  55.200 74257.5 1
  60.200 4074261.5 24
  69.000 178218.0 1
  70.900 153465.5 1
  72.100 59406.0 1
  83.200 504951.0 3
  84.900 19802.0 1
  85.900 143564.5 1
  87.200 168203138.5 999
  90.800 39604.0 1
  93.200 118812.0 1
  110.300 34653.5 1
  111.300 381188.5 2
  114.100 138614.0 1
  129.100 396040.0 2
  146.200 14797044.5 88
//