ACCESSION: MSBNK-IPB_Halle-PB005947
RECORD_TITLE: Apomorphine; LC-ESI-QTOF; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00kr-0290000000-1e831a8078d43cfbdb51
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  179.084 20.040 1
  187.053 30.060 2
  188.061 10.020 0
  189.069 150.301 14
  190.075 180.361 17
  191.084 4559.118 454
  192.087 551.102 54
  193.091 20.040 1
  200.060 80.160 7
  201.068 220.441 21
  202.074 80.160 7
  205.064 20.040 1
  207.079 90.180 8
  208.082 30.060 2
  209.091 20.040 1
  218.071 180.361 17
  219.078 9589.179 957
  220.082 1492.986 148
  221.084 60.120 5
  225.089 10.020 0
  233.091 10.020 0
  236.076 10.020 0
  237.088 10000.000 999
  238.092 1452.906 144
  239.096 80.160 7
  268.129 200.401 19
  269.135 30.060 2
//