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MassBank Record: CE000133

Chelidonine; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: CE000133
RECORD_TITLE: Chelidonine; 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$NAME: Chelidonin
CH$NAME: (+)-Chelidonine
CH$NAME: [1,3]Benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridin-6-ol, 5b,6,7,12b,13,14-hexahydro-13-methyl-, (5bR,6S,12bS)-
CH$COMPOUND_CLASS: Natural Product; Alkaloid
CH$FORMULA: C20H19NO5
CH$EXACT_MASS: 353.126323
CH$SMILES: CN1CC2=C(C=CC3=C2OCO3)[C@@H]4[C@H]1C5=CC6=C(C=C5C[C@@H]4O)OCO6
CH$IUPAC: InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3/t14-,18-,19+/m0/s1
CH$LINK: CAS 476-32-4
CH$LINK: CHEMSPIDER 171216
CH$LINK: COMPTOX DTXSID10878474
CH$LINK: INCHIKEY GHKISGDRQRSCII-ZOCIIQOWSA-N
CH$LINK: PUBCHEM CID:197810

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$CHROMATOGRAPHY: RETENTION_TIME 569.966 s
AC$CHROMATOGRAPHY: SOLVENT A H2O(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B CH3CN(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 354.13360
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-05fr-0029000000-5d92aca46d25724f1894
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  97.122063 12263.924805 1
  100.991241 14292.567383 1
  110.130775 14409.132812 1
  119.882935 15182.294922 1
  123.09565 13442.433594 1
  123.35273 14380.697266 1
  131.528809 12785.733398 1
  135.043915 221480.078125 12
  140.471741 13793.851562 1
  143.048584 25393.037109 1
  149.022644 45562.828125 2
  161.059799 130821.078125 7
  163.039093 98632.671875 5
  170.337509 15445.883789 1
  173.059601 161833.6875 9
  176.070419 38333.316406 2
  188.07193 20834.064453 1
  188.454529 15425.666016 1
  189.658966 12847.643555 1
  228.244888 16269.84082 1
  245.759796 14128.977539 1
  247.075241 406999.21875 22
  265.085846 83295.398438 4
  267.06778 24391.828125 1
  274.558594 39461.164062 2
  274.870728 63387.605469 3
  275.070374 8851581.0 473
  275.270172 39959.148438 2
  275.581696 30721.853516 2
  276.073364 247559.125 13
  279.066559 27312.625 1
  293.080994 277424.59375 15
  295.096741 2105452.25 112
  296.099274 47948.324219 3
  304.48291 59673.140625 3
  304.848267 67528.414062 4
  305.08075 10540546.0 563
  305.314117 39675.496094 2
  305.67868 33861.203125 2
  306.084137 294427.875 16
  307.096039 84992.203125 5
  322.033752 17748.523438 1
  322.441071 90682.1875 5
  322.667816 27406.382812 1
  322.837219 126044.953125 7
  323.091156 18707118.0 999
  323.74231 65139.027344 3
  324.094208 562659.375 30
  328.515259 15313.255859 1
  336.122192 1455075.875 78
  337.126617 58400.410156 3
  338.136688 34164.839844 2
  346.606018 14669.226562 1
  354.133209 1408544.875 75
  354.388855 36835.667969 2
  354.662537 13491.262695 1
  354.843292 47078.886719 3
  355.136444 6980167.5 373
  355.43161 29498.412109 2
//

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