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MassBank Record: CE000029

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

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

ACCESSION: CE000029
RECORD_TITLE: Bicuculline; 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$NAME: Bicuculline
CH$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 A H2O(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B CH3CN(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
//

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