MassBank Record: PB005943



 Bicuculline; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB005943
RECORD_TITLE: Bicuculline; LC-ESI-QTOF; MS2; CE:20 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 20 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4i-0039000000-01b4f70e0d954ed7658e PK$NUM_PEAK: 67 PK$PEAK: m/z int. rel.int. 149.058 60.120 5 175.036 10.020 0 176.069 100.200 9 177.017 10.020 0 188.068 40.080 3 189.077 110.220 10 190.084 601.202 59 191.088 80.160 7 219.043 10.020 0 221.058 30.060 2 223.073 40.080 3 233.057 50.100 4 235.074 40.080 3 239.069 10.020 0 247.039 10.020 0 249.051 711.423 70 250.055 90.180 8 251.067 110.220 10 252.070 10.020 0 261.051 300.601 29 262.056 40.080 3 263.068 70.140 6 264.074 10.020 0 265.051 20.040 1 266.054 10.020 0 267.062 100.200 9 268.066 10.020 0 277.046 2294.589 228 278.050 350.701 34 279.062 450.902 44 280.067 70.140 6 281.073 70.140 6 282.070 10.020 0 289.046 430.862 42 290.050 70.140 6 291.061 160.321 15 292.070 90.180 8 293.076 80.160 7 295.056 250.501 24 296.060 40.080 3 297.073 40.080 3 303.061 80.160 7 304.065 10.020 0 307.057 10000.000 999 308.060 1553.106 154 309.069 170.341 16 310.079 10.020 0 311.055 10.020 0 319.057 1092.184 108 320.061 200.401 19 321.071 60.120 5 322.085 10.020 0 325.067 350.701 34 326.071 50.100 4 332.087 30.060 2 333.078 10.020 0 335.075 100.200 9 336.077 10.020 0 337.067 190.381 18 338.073 30.060 2 339.084 20.040 1 350.099 70.140 6 351.101 10.020 0 353.084 10.020 0 368.109 1793.587 178 369.112 330.661 32 370.114 10.020 0 //