ACCESSION: MSBNK-Univ_Connecticut-CO000070
RECORD_TITLE: Apomorphine; LC-ESI-QTOF; MS2; CE:50 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.07.15, modified 2012.11.20)
AUTHORS: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
LICENSE: CC BY-SA
PUBLICATION: Mass Spectral Metabonomics beyond Elemental Formula: Chemical Database Querying by Matching Experimental with Computational Fragmentation Spectra, http://pubs.acs.org/doi/abs/10.1021/ac800548g

CH$NAME: Apomorphine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₁₇NO₂
CH$EXACT_MASS: 267.12593
CH$SMILES: CN1CCC2=C3[C@H]1CC4=C(C3=CC=C2)C(=C(C=C4)O)O
CH$IUPAC: InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1
CH$LINK: PUBCHEM CID:6005
CH$LINK: INCHIKEY VMWNQDUVQKEIOC-CYBMUJFWSA-N

AC$INSTRUMENT: Micromass Q-TOF II
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 268.13387
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0900000000-bca46de3806fd761b6b0
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  152.0623 427.861 43
  164.0623 107.96 11
  165.0703 1109.142 111
  176.0628 282.183 28
  178.0784 110.79 11
  189.07 10000 999
  190.0783 2935.945 293
  191.0859 1180.97 118
  200.0625 565.609 57
  201.0709 166.107 17
  219.0793 100.435 10
//