MassBank Record: CE000029

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Bicuculline; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+
Mass Spectrum
Chemical Structure
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metabolomics-usi visualisation

ACCESSION: CE000029
RECORD_TITLE: Bicuculline; 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$NAME: Bicuculline CH$COMPOUND_CLASS: Natural Product; Alkaloid CH$FORMULA: C20H17NO6 CH$EXACT_MASS: 367.10559 CH$SMILES: CN1CCC2=CC3=C(C=C2[C@H]1[C@H]4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3 CH$IUPAC: InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1 CH$LINK: PUBCHEM CID:10237 CH$LINK: INCHIKEY IYGYMKDQCDOMRE-ZWKOTPCHSA-N CH$LINK: COMPTOX DTXSID3042687
AC$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 0.0 s AC$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
MS$FOCUSED_ION: PRECURSOR_M/Z 368.11287 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0aor-0109000000-40c14a57cb6620310332 PK$NUM_PEAK: 84 PK$PEAK: m/z int. rel.int. 100.395729 4537.852051 1 109.074585 4636.14209 1 110.392441 4386.552246 1 116.849091 4726.126465 1 119.048866 9624.818359 1 124.552116 5201.571289 1 138.561569 5279.810547 1 139.621063 4162.469727 1 149.05957 177876.6875 24 159.043427 6609.368652 1 174.054291 10644.889648 1 175.038864 13759.100586 2 175.829681 4984.365723 1 176.070419 151992.171875 21 179.034622 12310.52832 2 188.071243 25785.259766 4 189.078568 52822.253906 7 189.793411 14517.527344 2 190.086197 2420622.25 332 190.377548 7693.886719 1 191.09436 55927.109375 8 193.049637 12310.116211 2 193.203415 5552.389648 1 203.973846 5172.888672 1 211.363861 7269.553711 1 223.075516 10368.418945 1 232.059509 11730.938477 2 235.0755 21044.888672 3 246.563126 4541.33252 1 249.055893 11602.507812 2 251.07077 34444.683594 5 261.054474 46705.839844 6 263.070465 49155.742188 7 265.087128 27223.947266 4 267.06308 7353.821777 1 277.049896 147195.140625 20 279.065063 45302.550781 6 281.081055 62019.558594 8 289.049835 284616.4375 39 291.065582 102046.054688 14 292.074371 35895.460938 5 293.080994 82949.75 11 295.060638 69763.328125 10 297.077667 8305.229492 1 297.397095 6610.505371 1 302.461243 7126.484375 1 303.066284 47796.570312 7 305.080261 13488.21875 2 305.607513 5194.052734 1 306.057037 7746.63916 1 306.458191 36957.070312 5 306.825348 51496.210938 7 307.060211 7290191.5 999 307.296295 30372.474609 4 307.507599 9119.175781 1 307.664001 28094.429688 4 308.062958 117144.445312 16 309.075256 70117.242188 10 318.422241 9554.611328 1 318.809998 11817.422852 2 319.059692 1896174.375 260 319.30896 8624.420898 1 319.700378 8855.138672 1 320.065491 27861.388672 4 321.074432 37455.007812 5 322.107391 8466.224609 1 325.070007 333207.96875 46 326.073761 6757.734863 1 332.091522 70097.484375 10 333.075531 37933.457031 5 335.078461 278163.8125 38 337.070404 362786.59375 50 338.098358 10204.898438 1 339.087616 17157.648438 2 350.102203 350741.3125 48 353.088043 10007.03125 1 366.082947 5503.070312 1 367.321625 6211.849121 1 368.112732 1299435.75 178 368.216553 6204.939941 1 368.807709 10005.435547 1 369.115814 1837789.875 252 369.42627 8296.647461 1 369.912415 5625.576172 1 //