MassBank Record: MSBNK-MPI_for_Chemical_Ecology-CE000033
ACCESSION: MSBNK-MPI_for_Chemical_Ecology-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_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 433.068 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
//