ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000165
RECORD_TITLE: S,R-Noscapine; 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$NAME: S,R-Noscapine
CH$COMPOUND_CLASS: Natural Product; Alkaloid
CH$FORMULA: C₂₂H₂₃NO₇
CH$EXACT_MASS: 413.14745
CH$SMILES: CN1CCC2=CC3=C(C(=C2[C@@H]1[C@@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3
CH$IUPAC: InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1
CH$LINK: PUBCHEM CID:275196
CH$LINK: INCHIKEY AKNNEGZIBPJZJG-MSOLQXFVSA-N
CH$LINK: COMPTOX DTXSID4023385

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$CHROMATOGRAPHY: RETENTION_TIME 601.738 s
AC$CHROMATOGRAPHY: SOLVENT A H2O(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B CH3CN(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 414.15473
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0091000000-6d9c526fde9ee9867d3f
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  122.390572 1483.793335 1
  122.626381 1013.622986 1
  128.408371 1278.301758 1
  148.635559 1125.574097 1
  152.013367 1285.112915 1
  156.667648 1126.928589 1
  171.283707 1324.513916 1
  179.070023 14776.448242 8
  188.04425 1408.65918 1
  188.443008 1164.210571 1
  204.066864 1393.806763 1
  205.073639 102768.445312 57
  206.081543 6695.963379 4
  218.08165 1784.498169 1
  219.090485 1278.226807 1
  219.49884 1985.27063 1
  220.096786 1812702.875 999
  220.455673 5447.681152 3
  221.099609 4603.587891 3
  236.092621 2430.737549 1
  237.032944 1245.273438 1
  248.091873 11193.492188 6
  278.467285 1033.945068 1
  286.884186 2894.675049 2
  302.473602 1119.424805 1
  308.102081 1570.746704 1
  324.098816 16258.362305 9
  334.08548 2764.661377 2
  335.092865 5896.079102 3
  337.108673 1690.289551 1
  338.112305 1222.446411 1
  339.122437 3404.763916 2
  350.079468 9175.157227 5
  351.082703 1423.873535 1
  352.098724 12173.735352 7
  353.101898 105879.554688 58
  355.118011 5760.498047 3
  365.101807 102460.359375 56
  366.095825 2709.07666 1
  368.143463 1847.877441 1
  370.168213 1726.586182 1
  371.113647 3652.241455 2
  378.133575 12433.137695 7
  381.120544 26416.863281 15
  383.112274 10285.307617 6
  396.143646 84439.125 47
//