MassBank Record: PB005942



 Bicuculline; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB005942
RECORD_TITLE: Bicuculline; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.03.05, modified 2013.06.04)
AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 2541
COMMENT: CONFIDENCE: confident structure

CH$NAME: Bicuculline CH$NAME: (6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C20H17NO6 CH$EXACT_MASS: 367.10559 CH$SMILES: CN1CCC2=CC3=C(C=C2C1C4C5=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: INCHIKEY IYGYMKDQCDOMRE-ZWKOTPCHSA-N CH$LINK: PUBCHEM CID:10237
AC$INSTRUMENT: micrOTOF-Q AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-066r-0009000000-d8e744c493912dace636 PK$NUM_PEAK: 55 PK$PEAK: m/z int. rel.int. 149.059 50.050 4 176.070 50.050 4 188.068 20.020 1 189.076 50.050 4 190.084 550.551 54 191.089 80.080 7 223.073 10.010 0 233.057 10.010 0 235.073 10.010 0 249.052 150.150 14 250.054 20.020 1 251.066 40.040 3 261.053 70.070 6 262.057 10.010 0 263.067 40.040 3 265.074 10.010 0 267.062 30.030 2 277.047 580.581 57 278.051 90.090 8 279.062 120.120 11 280.067 10.010 0 281.076 80.080 7 282.081 10.010 0 289.047 170.170 16 290.050 20.020 1 291.063 70.070 6 292.069 40.040 3 293.077 50.050 4 294.082 10.010 0 295.057 140.140 13 296.060 10.010 0 297.073 20.020 1 303.062 50.050 4 307.057 7747.748 773 307.297 10.010 0 308.060 1171.171 116 309.067 110.110 10 310.079 10.010 0 319.057 1011.011 100 320.061 150.150 14 321.073 50.050 4 325.067 580.581 57 326.071 90.090 8 332.087 20.020 1 335.076 60.060 5 337.068 310.310 30 338.071 40.040 3 339.086 20.020 1 350.098 110.110 10 351.100 20.020 1 367.722 10.010 0 367.857 10.010 0 368.110 10000.000 999 369.113 1751.752 174 370.115 80.080 7 //