ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000166
RECORD_TITLE: S,R-Noscapine; LC-ESI-ITFT; MS2; CE 70 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 70eV
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$CHROMATOGRAPHY: RETENTION_TIME 602.47 s
AC$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$SPLASH: splash10-00di-0091000000-5ef5896d8fa37306e2f7
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  119.695801 1138.217041 1
  129.432587 1314.281372 1
  133.01947 1106.896118 1
  179.070236 11937.442383 8
  191.065384 1219.455322 1
  204.064926 1718.471069 1
  205.073669 93337.460938 61
  206.082169 5265.548828 3
  218.08165 1901.1427 1
  220.096893 1523674.375 999
  220.457047 5753.609375 4
  220.699081 1308.130371 1
  221.102051 1733.133789 1
  236.093216 1482.892822 1
  248.092194 13007.216797 9
  257.091888 1421.634033 1
  261.195129 1126.906616 1
  288.909729 1055.617188 1
  308.105591 1711.406372 1
  324.098846 14871.423828 10
  334.080261 1619.542847 1
  335.092712 4600.045898 3
  339.121735 2858.077393 2
  350.079681 8524.22168 6
  352.097595 11256.793945 7
  353.102203 91418.601562 60
  355.117554 5430.035645 4
  365.102051 87118.976562 57
  366.096893 1794.961304 1
  367.126831 1443.220093 1
  368.148865 1344.758423 1
  371.110992 2637.609375 2
  378.132751 11167.915039 7
  381.120636 22547.212891 15
  383.113098 9301.204102 6
  396.143738 73828.671875 48
//