ACCESSION: MSBNK-Keio_Univ-KO002182
RECORD_TITLE: Acetylcholine; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-0006-9000000000-9ac44e29bdfbddf1b90d
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  43.100 6485155.0 999
  45.200 128713.0 20
  55.100 19802.0 3
  56.000 69307.0 11
  58.200 876238.5 135
  59.200 84158.5 13
  60.000 297030.0 46
  70.000 39604.0 6
  71.100 89109.0 14
  87.200 1242575.5 191
//