ACCESSION: MSBNK-IPB_Halle-PB005946
RECORD_TITLE: Apomorphine; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.03.05, modified 2013.06.04)
AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 2542
COMMENT: CONFIDENCE confident structure

CH$NAME: Apomorphine
CH$NAME: (6aS)-6-Methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol
CH$COMPOUND_CLASS: Natural Product
CH$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: INCHIKEY VMWNQDUVQKEIOC-CYBMUJFWSA-N
CH$LINK: PUBCHEM CID:6005
CH$LINK: COMPTOX DTXSID8022614

AC$INSTRUMENT: micrOTOF-Q
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0090000000-052772c02bbf103a3ef5
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  189.068 20.020 1
  190.076 20.020 1
  191.083 540.540 53
  192.086 60.060 5
  200.060 10.010 0
  201.067 30.030 2
  202.073 10.010 0
  207.078 50.050 4
  208.082 10.010 0
  218.070 20.020 1
  219.078 4034.034 402
  220.081 610.611 60
  221.085 30.030 2
  225.088 20.020 1
  236.077 10.010 0
  236.923 10.010 0
  237.088 10000.000 999
  238.092 1371.371 136
  239.096 70.070 6
  268.130 1451.451 144
  269.133 240.240 23
  270.136 10.010 0
//