ACCESSION: MSBNK-Keio_Univ-KO002180
RECORD_TITLE: Acetylcholine; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-000i-9000000000-eb7d66198d7674cbbd2a
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  43.200 5113866.5 71
  44.700 39604.0 1
  55.300 138614.0 2
  57.200 39604.0 1
  58.100 54455.5 1
  58.900 99010.0 1
  60.100 1782180.0 25
  61.000 24752.5 1
  69.100 202970.5 3
  71.300 212871.5 3
  72.200 29703.0 1
  76.900 29703.0 1
  80.900 29703.0 1
  83.100 143564.5 2
  84.400 24752.5 1
  85.400 39604.0 1
  86.000 292079.5 4
  87.200 72282250.5 999
  94.700 9901.0 1
  104.100 49505.0 1
  114.200 34653.5 1
  128.200 14851.5 1
  146.400 59406.0 1
//