MassBank Record: MSBNK-IPB_Halle-PB000313

Benzoylcholine; LC-ESI-QTOF; MS2; CE:55 eV; M+

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ACCESSION: MSBNK-IPB_Halle-PB000313
RECORD_TITLE: Benzoylcholine; LC-ESI-QTOF; MS2; CE:55 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: 223
COMMENT: CONFIDENCE confident structure

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CH$NAME: Benzoylcholine
CH$NAME: 2-(benzoyloxy)ethyl-trimethylazanium
CH$COMPOUND_CLASS: Natural Product; choline ester
CH$FORMULA: C₁₂H₁₈NO₂⁺
CH$EXACT_MASS: 208.13375
CH$SMILES: C[N+](C)(C)CCOC(=O)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C12H18NO2/c1-13(2,3)9-10-15-12(14)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3/q+1
CH$LINK: INCHIKEY HOPVGFKDVOOCHD-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:16632
CH$LINK: COMPTOX DTXSID20176574

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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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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MS$FOCUSED_ION: PRECURSOR_TYPE [M]+

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PK$SPLASH: splash10-004i-9300000000-e745ed72902c019b8f21
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  77.039 10000.000 999
  105.034 4153.529 414
//