ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000034
RECORD_TITLE: Apomorphine; LC-ESI-ITFT; MS2; CE 70 eV; [M+H]+
DATE: 2016.01.19 (Created 2012.04.11)
AUTHORS: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
LICENSE: CC BY-NC-SA
COPYRIGHT: Copyright(C) 2011 MPI for Chemical Ecology, Jena, Germany
PUBLICATION: F. Rasche, A. Svatos, R.K. Maddula, C. Boettcher and S. Boecker. Computing fragmentation trees from tandem mass spectrometry data. Anal. Chem., 2011, 83, 1243-1251 doi:10.1021/ac101825k
COMMENT: Acquisition and generation of the data is financially supported by the Max-Planck-Society

CH$NAME: Apomorphine
CH$COMPOUND_CLASS: Natural Product; Isoquinoline
CH$FORMULA: C₁₇H₁₇NO₂
CH$EXACT_MASS: 267.12593
CH$SMILES: CN1CCC2=CC=CC3=C2[C@H]1CC4=C3C(=C(C=C4)O)O
CH$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
CH$LINK: COMPTOX DTXSID8022614

AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: ACTIVATION_PARAMETER q=0.25
AC$MASS_SPECTROMETRY: ACTIVATION_TIME 30 ms
AC$MASS_SPECTROMETRY: AUTOMATIC_GAIN_CONTROL 3.0E5
AC$MASS_SPECTROMETRY: CAPILLARY_TEMPERATURE 275 C
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 39 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70eV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION_SETTING 7500
AC$MASS_SPECTROMETRY: SPRAY_VOLTAGE 4.5 kV
AC$MASS_SPECTROMETRY: TUBE_LENS_VOLTAGE 140 V
AC$CHROMATOGRAPHY: COLUMN_NAME Symmetry C18 Column, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:5%, 24min:95%, 28min:95%, 28.1:5% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 433.692 s
AC$CHROMATOGRAPHY: SOLVENT A H2O(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B CH3CN(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 268.13321
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0090000000-1a55345a571167f3fca6
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  70.451096 1165.998047 1
  87.995407 995.836731 1
  90.822884 1111.897583 1
  91.970116 998.488525 1
  100.773071 1160.679077 1
  107.202484 1036.541992 1
  108.831993 1152.30481 1
  110.568161 1198.708252 1
  123.526375 1067.488037 1
  127.810089 1227.947021 1
  162.320679 1058.118774 1
  163.03566 1305.686523 1
  179.566071 1128.751343 1
  189.064682 3281.24585 1
  191.085373 11785.688477 4
  196.467697 1606.953613 1
  205.860825 1150.368652 1
  207.080719 7862.618652 3
  212.649261 1119.055054 1
  218.714798 2777.339111 1
  219.080719 530161.4375 197
  219.447449 1235.646973 1
  220.084167 17897.910156 7
  225.091309 8665.738281 3
  233.096863 9823.308594 4
  234.500305 1161.470703 1
  236.40477 1681.668091 1
  237.090897 2686782.0 999
  237.776108 1270.200073 1
  238.093933 72758.992188 27
  251.105209 2528.522949 1
  269.136536 8609.911133 3
  277.285828 1130.227051 1
  298.946014 1273.298218 1
//