ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000031
RECORD_TITLE: Apomorphine; LC-ESI-ITFT; MS2; CE 35 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 35eV
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$CHROMATOGRAPHY: RETENTION_TIME 431.702 s
AC$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$SPLASH: splash10-000i-0090000000-49baaafc781fbd1a40ea
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  71.701973 1217.400391 1
  75.926071 1364.772339 1
  76.815971 1390.872192 1
  83.936813 1233.193481 1
  89.277893 1612.305054 1
  95.941589 1360.812256 1
  97.734604 1451.800049 1
  106.77906 1364.960815 1
  117.762466 1198.36499 1
  132.604889 1336.74231 1
  150.404068 1484.48877 1
  159.818268 1373.859863 1
  160.130051 1263.618164 1
  173.444122 1231.413696 1
  174.31424 1498.261108 1
  177.24086 1293.411133 1
  182.22374 1288.084106 1
  188.450592 1821.615967 1
  189.067337 2230.830811 1
  191.08493 13238.483398 4
  196.467728 2194.987793 1
  207.081116 7326.125488 2
  216.713211 1336.119141 1
  216.977997 1517.817993 1
  218.721207 1840.949097 1
  218.941452 3922.503418 1
  219.080383 562745.625 181
  219.221619 2034.687988 1
  219.442169 1534.281616 1
  220.080353 1472.894653 1
  220.560974 1741.994873 1
  222.635117 1424.334106 1
  225.090836 10754.239258 3
  233.096832 14299.847656 5
  237.090561 3108268.75 999
  237.499405 10266.298828 3
  237.761459 2090.052734 1
  237.92305 1568.894897 1
  238.093674 12421.756836 4
  251.10672 4122.197266 1
  267.644287 1546.587402 1
  267.945862 2037.465576 1
  268.132782 365928.34375 118
  269.135986 238653.59375 77
//