ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000134
RECORD_TITLE: Chelidonine; 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$NAME: Chelidonin
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45eV
AC$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 570.219 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$SPLASH: splash10-05fr-0029000000-ff19ccd15d4c6b715a3e
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
99.381905 14945.600586 1
117.604271 15582.6875 1
117.745262 15452.914062 1
120.960564 19017.753906 1
134.811676 15455.71875 1
135.043762 289319.5625 13
143.048691 41416.179688 2
149.02327 53296.6875 2
150.130493 14179.916016 1
151.038895 23412.3125 1
154.42627 14977.632812 1
161.059433 140460.296875 6
163.038956 105247.46875 5
173.05928 184460.765625 8
176.070953 55492.8125 3
181.128632 16967.166016 1
188.454117 17486.871094 1
242.012497 16419.9375 1
247.07547 404792.3125 18
265.085968 83115.078125 4
267.065277 25043.974609 1
274.558197 40552.96875 2
274.740021 16000.258789 1
274.870697 62435.691406 3
275.070221 10553674.0 477
275.265961 34988.183594 2
275.58078 23097.886719 1
276.07312 275440.125 12
277.089508 15938.228516 1
278.322021 21861.173828 1
279.066132 46338.242188 2
293.080994 339320.1875 15
295.096619 2606483.5 118
296.099091 44535.433594 2
302.441864 24544.033203 1
304.289703 17394.996094 1
304.481537 51728.125 2
304.692505 31146.109375 1
304.847809 79893.0625 4
305.080658 12296324.0 556
305.307495 37513.226562 2
305.470673 19424.203125 1
305.68103 44684.632812 2
306.084381 247210.5625 11
307.096283 92225.703125 4
322.00296 21654.107422 1
322.132996 19328.585938 1
323.090973 22080202.0 999
323.339386 75778.289062 3
323.514313 37334.835938 2
323.746948 66438.789062 3
324.094788 464599.0 21
329.494965 15130.567383 1
336.12207 1769652.0 80
337.125977 51037.75 2
338.139465 50472.628906 2
339.158691 17019.753906 1
354.133026 1293757.25 59
354.383392 30273.107422 1
354.842072 37017.933594 2
355.136353 6154083.0 278
355.422699 21227.328125 1
355.888214 26202.855469 1
//
