ACCESSION: MSBNK-Keio_Univ-KO002181
RECORD_TITLE: Acetylcholine; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-000l-9000000000-41b87d773c58129802e9
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  40.900 34653.5 3
  42.200 19802.0 2
  43.100 9539613.5 759
  45.100 133663.5 11
  55.200 103960.5 8
  56.100 49505.0 4
  58.100 589109.5 47
  59.000 143564.5 11
  60.300 965347.5 77
  64.700 14851.5 1
  69.000 39604.0 3
  69.700 69307.0 6
  71.000 336634.0 27
  77.200 19802.0 2
  85.500 29703.0 2
  87.000 12559418.5 999
//