MassBank Record: CE000163

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S,R-Noscapine; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: CE000163
RECORD_TITLE: S,R-Noscapine; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+
DATE: 2016.01.19 (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_METHOD 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$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
MS$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 //