ACCESSION: MSBNK-IPB_Halle-PB000347
RECORD_TITLE: Acetylcholine; LC-ESI-QTOF; MS2; CE:20 eV; M+
DATE: 2016.01.19 (Created 2008.04.18, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 232
COMMENT: CONFIDENCE confident structure

CH$NAME: Acetylcholine
CH$NAME: 2-acetyloxyethyl-trimethylazanium
CH$COMPOUND_CLASS: Natural Product; choline ester
CH$FORMULA: C₇H₁₆NO₂⁺
CH$EXACT_MASS: 146.11810
CH$SMILES: CC(=O)OCC[N+](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: INCHIKEY OIPILFWXSMYKGL-UHFFFAOYSA-N
CH$LINK: KEGG C01996
CH$LINK: PUBCHEM CID:187
CH$LINK: COMPTOX DTXSID8075334

AC$INSTRUMENT: API QSTAR Pulsar i
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M]+

PK$SPLASH: splash10-000i-9000000000-1be58612df9c1eef1282
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  43.017 164.368 15
  60.080 589.106 57
  87.041 10000.000 999
  146.115 939.226 92
//