ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000163
RECORD_TITLE: S,R-Noscapine; LC-ESI-ITFT; MS2; CE 35 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 35eV
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$CHROMATOGRAPHY: RETENTION_TIME 600.286 s
AC$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$SPLASH: splash10-00di-0091100000-39436042f3fe2e0370d3
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  136.514389 1180.689087 1
  142.951904 1298.004639 1
  177.871384 1031.96875 1
  179.070496 13734.081055 7
  188.458847 1273.95105 1
  204.064316 2315.292969 1
  205.073639 101387.507812 55
  206.081406 6193.524414 3
  218.0811 2718.8479 1
  219.499939 1785.239258 1
  220.096863 1835554.0 999
  220.454666 5584.072754 3
  220.696991 1393.34082 1
  221.101074 2343.955078 1
  248.091766 12098.705078 7
  302.440643 1163.898071 1
  317.595215 1244.183105 1
  324.098816 15451.082031 8
  334.082733 2339.070557 1
  335.093018 4659.358398 3
  339.121979 2874.732666 2
  350.079712 6266.941895 3
  351.091278 1596.619263 1
  352.097839 13027.689453 7
  353.102142 94034.523438 51
  355.118347 5101.663086 3
  365.101929 96169.929688 52
  366.097748 2654.494873 1
  367.114441 1263.058594 1
  371.113739 4317.57373 2
  378.13382 12262.013672 7
  381.120941 26412.886719 14
  383.112213 11668.546875 6
  396.143524 85383.25 46
  414.154633 185368.359375 101
  414.857117 1062.496582 1
  415.158569 41858.921875 23
  443.913513 1055.560181 1
//