MassBank Record: MSBNK-IPB_Halle-PB000346

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

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ACCESSION: MSBNK-IPB_Halle-PB000346
RECORD_TITLE: Nicotinoylcholine; 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: 231
COMMENT: CONFIDENCE confident structure

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CH$NAME: Nicotinoylcholine
CH$NAME: trimethyl-[2-(pyridine-3-carbonyloxy)ethyl]azanium
CH$COMPOUND_CLASS: Natural Product; choline ester
CH$FORMULA: C₁₁H₁₇N₂O₂⁺
CH$EXACT_MASS: 209.12900
CH$SMILES: C[N+](C)(C)CCOC(=O)C1=CN=CC=C1
CH$IUPAC: InChI=1S/C11H17N2O2/c1-13(2,3)7-8-15-11(14)10-5-4-6-12-9-10/h4-6,9H,7-8H2,1-3H3/q+1
CH$LINK: INCHIKEY ZMPGJEYFRZCHQC-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:199845

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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$SPLASH: splash10-004i-9300000000-c7ebc3aaeb3036141461
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  78.034 10000.000 999
  106.029 3908.352 389
//