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MassBank Record: CE000033

Apomorphine; LC-ESI-ITFT; MS2; CE 55 eV; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: CE000033
RECORD_TITLE: Apomorphine; LC-ESI-ITFT; MS2; CE 55 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 55eV
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD CID
AC$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$CHROMATOGRAPHY: RETENTION_TIME 433.068 s
AC$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$SPLASH: splash10-000i-0090000000-b747e9bb748f801c3f50
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  74.947701 1595.411743 1
  78.879875 1457.885498 1
  85.963814 1602.989502 1
  87.367317 1690.389771 1
  102.289467 1459.384521 1
  102.800858 1742.246094 1
  115.11084 1441.059326 1
  130.122482 1398.32312 1
  133.65773 1646.780518 1
  150.175491 1437.465942 1
  189.065964 2418.689453 1
  191.085419 15164.119141 4
  196.467865 2531.836914 1
  204.853714 2140.229004 1
  207.080902 11504.62207 3
  219.080551 706450.875 197
  219.446533 2647.181396 1
  220.082321 2318.429443 1
  220.563721 2236.858643 1
  225.091095 12428.962891 3
  233.097061 15023.085938 4
  236.27977 1704.070312 1
  237.090668 3575398.0 999
  237.774887 3061.77002 1
  238.094025 19101.988281 5
  250.083344 1417.986938 1
  251.10463 2950.377686 1
  268.132812 37330.976562 10
  269.13623 153340.203125 43
  283.215393 1996.419067 1
//

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