ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000032
RECORD_TITLE: Apomorphine; LC-ESI-ITFT; MS2; CE 45 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 45eV
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$CHROMATOGRAPHY: RETENTION_TIME 432.33 s
AC$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$SPLASH: splash10-000i-0090000000-b2abd157ce4880c73d0b
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  80.768707 1226.787964 1
  107.775505 1317.15564 1
  109.747612 1409.82959 1
  115.807083 1121.312866 1
  140.046356 1217.763062 1
  141.490845 1308.501099 1
  153.245941 1444.934082 1
  169.56073 1162.759033 1
  178.046555 1288.225586 1
  189.065842 2525.040527 1
  191.085419 13861.081055 5
  207.080856 8164.78125 3
  211.714981 1420.920532 1
  216.730728 1213.422363 1
  218.717865 1909.237183 1
  218.939896 3098.471924 1
  219.080505 563559.4375 199
  220.084335 2611.362793 1
  222.669891 1234.80603 1
  225.09137 10278.550781 4
  232.982956 1145.338989 1
  233.097061 10469.09668 4
  237.090637 2822752.75 999
  237.500916 7634.310547 3
  238.094177 21030.564453 7
  241.302551 1054.518433 1
  251.106522 3723.102783 1
  268.132904 111188.695312 39
  269.136078 291811.9375 103
  292.564178 1127.992065 1
//