ACCESSION: MSBNK-RIKEN-PR100099
RECORD_TITLE: Acetylcholine; LC-ESI-QTOF; MS2; CE:30 V; M+
DATE: 2016.01.19 (Created 2009.09.10, modified 2012.05.21)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Acetylcholine
CH$NAME: Ach
CH$NAME: 2-Acetoxyethyltrimethylammonium
CH$NAME: Acetylcholinium
CH$NAME: Aceolinc
CH$NAME: Arterocholine
CH$NAME: Miochol
CH$NAME: Ovisot
CH$COMPOUND_CLASS: Acylcholine
CH$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$LINK: CHEMSPIDER 182
CH$LINK: KEGG C01996
CH$LINK: PUBCHEM CID:187
CH$LINK: INCHIKEY OIPILFWXSMYKGL-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8075334

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 146.11807
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+

PK$SPLASH: splash10-000j-9800000000-b0f987ebcb0179a2c5ab
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  87.0442 20.17 999
  146.0648 1.217 60
  146.1181 18.29 906
//