ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000164
RECORD_TITLE: S,R-Noscapine; 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$NAME: S,R-Noscapine
CH$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 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$CHROMATOGRAPHY: RETENTION_TIME 600.996 s
AC$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$SPLASH: splash10-00di-0091000000-881b244bd47b51a4e148
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  127.028114 1184.942505 1
  129.002625 975.36615 1
  144.01239 1195.549194 1
  164.769562 1044.829468 1
  179.07016 15226.042969 8
  188.047363 1764.508789 1
  205.0737 109803.273438 58
  206.081985 7489.328613 4
  216.476517 1255.23938 1
  218.084152 2580.404297 1
  218.687363 1186.712524 1
  220.096893 1881139.75 999
  220.822586 1460.359985 1
  221.09935 4798.805664 3
  236.093063 1858.767334 1
  248.092087 14186.337891 8
  284.901703 1301.141357 1
  286.882843 3576.107178 2
  296.454041 1289.594727 1
  324.099426 16224.992188 9
  334.087555 3101.93457 2
  335.090973 6099.083008 3
  337.109009 1775.875854 1
  339.12265 3513.355469 2
  350.078156 8943.536133 5
  352.099274 13749.894531 7
  353.102264 103924.007812 55
  355.116638 5327.864746 3
  358.095398 1346.834961 1
  360.125122 1130.888428 1
  360.226471 1175.014404 1
  365.10199 101467.765625 54
  366.096741 3152.429199 2
  368.146606 2045.181396 1
  371.114136 3179.860107 2
  378.13382 13364.202148 7
  381.120728 29890.046875 16
  382.251617 1196.182495 1
  383.112946 12655.547852 7
  386.510101 1354.968262 1
  396.143616 91269.742188 48
//