MassBank Record: PB005944



 Bicuculline; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB005944
RECORD_TITLE: Bicuculline; LC-ESI-QTOF; MS2; CE:30 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 30 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-004j-0091000000-4bda65b490b53129adf9 PK$NUM_PEAK: 116 PK$PEAK: m/z int. rel.int. 135.042 10.010 0 147.042 10.010 0 149.022 10.010 0 149.057 50.050 4 159.052 40.040 3 160.064 20.020 1 161.059 20.020 1 163.052 30.030 2 165.067 120.120 11 166.073 10.010 0 167.084 20.020 1 174.056 10.010 0 175.043 30.030 2 176.068 290.290 28 177.016 150.150 14 177.068 50.050 4 179.033 10.010 0 181.061 10.010 0 187.042 10.010 0 188.068 160.160 15 189.075 220.220 21 190.083 760.761 75 191.049 90.090 8 191.081 40.040 3 192.051 10.010 0 193.060 140.140 13 194.064 10.010 0 195.076 10.010 0 203.045 10.010 0 205.061 160.160 15 206.067 30.030 2 207.076 20.020 1 209.058 60.060 5 210.061 10.010 0 211.070 20.020 1 217.059 10.010 0 219.041 500.500 49 220.046 70.070 6 221.056 820.821 81 222.061 130.130 12 223.072 350.350 34 224.075 30.030 2 225.049 20.020 1 231.040 20.020 1 233.056 640.641 63 234.060 100.100 9 235.071 160.160 15 236.069 20.020 1 237.051 150.150 14 238.057 20.020 1 239.066 60.060 5 245.059 20.020 1 247.035 310.310 30 248.044 60.060 5 249.051 8708.709 869 249.367 10.010 0 250.054 1221.221 121 251.065 550.551 54 252.069 90.090 8 253.051 30.030 2 259.037 10.010 0 261.051 1591.592 158 261.152 10.010 0 262.056 270.270 26 263.065 190.190 18 264.071 30.030 2 265.047 90.090 8 266.052 120.120 11 267.061 390.390 38 268.064 40.040 3 273.055 10.010 0 274.072 10.010 0 275.065 30.030 2 276.057 10.010 0 276.817 10.010 0 277.045 10000.000 999 277.448 10.010 0 278.049 1711.712 170 279.061 2932.933 292 280.064 460.460 45 281.054 80.080 7 282.048 30.030 2 283.055 10.010 0 289.045 870.871 86 290.048 180.180 17 291.061 280.280 27 292.067 130.130 12 293.072 70.070 6 294.055 10.010 0 295.056 220.220 21 296.062 40.040 3 297.067 20.020 1 303.061 170.170 16 304.067 30.030 2 305.047 20.020 1 306.061 50.050 4 307.055 4104.104 409 308.059 720.721 71 309.070 100.100 9 310.077 10.010 0 311.049 40.040 3 317.044 30.030 2 318.058 10.010 0 319.055 340.340 33 320.055 230.230 22 321.058 60.060 5 325.065 50.050 4 332.087 10.010 0 334.066 30.030 2 335.074 120.120 11 336.076 20.020 1 337.066 10.010 0 338.083 10.010 0 350.098 10.010 0 353.082 10.010 0 368.106 30.030 2 //