MassBank Record: BML00750



 (+)-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: BML00750
RECORD_TITLE: (+)-Bicuculline; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+
DATE: 2016.01.19 (2012.10.26)
AUTHORS: Cuthbertson DJInstitute of Biological Chemistry, Washington State University, Johnson SRInstitute of Biological Chemistry, Washington State University, Lange BMInstitute of Biological Chemistry, Washington State University, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.533

CH$NAME: (+)-Bicuculline CH$COMPOUND_CLASS: N/A CH$FORMULA: C20H17NO6 CH$EXACT_MASS: 367.105587 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 CH$LINK: CAS 485-49-4 CH$LINK: CHEMSPIDER 9820 CH$LINK: PUBCHEM CID:2376 CH$LINK: INCHIKEY IYGYMKDQCDOMRE-UHFFFAOYSA-N
AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF AC$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: COLLISION_GAS N2 AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000 AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical) AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min) AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min AC$CHROMATOGRAPHY: RETENTION_TIME 3.936 AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 307 MS$FOCUSED_ION: PRECURSOR_M/Z 368.1129 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4i-0239000000-350ab46ff47c4a5fcce2 PK$NUM_PEAK: 53 PK$PEAK: m/z int. rel.int. 135.0463 25 5 149.0585 125 27 161.0704 34 7 165.0725 24 5 175.0347 36 8 176.0684 188 41 177.0102 25 5 179.0368 37 8 188.0711 55 12 189.0757 193 42 190.0849 846 184 190.1274 37 8 191.0535 29 6 191.0895 39 8 205.0664 52 11 219.0448 36 8 221.0533 25 5 233.0565 100 22 249.0526 397 86 251.0726 73 16 261.0542 260 57 263.0678 80 17 267.0683 39 8 277.0474 1121 244 277.1003 50 11 279.0645 236 51 281.0839 46 10 289.0457 294 64 289.0745 29 6 291.0648 108 24 292.0699 25 5 293.0713 34 7 295.0613 143 31 303.0641 73 16 306.9278 27 6 307.0576 4586 999 307.1123 207 45 307.1679 62 14 307.2208 78 17 307.4439 26 6 307.5187 24 5 307.5659 34 7 309.0693 42 9 309.0878 23 5 319.0564 585 127 319.0997 24 5 321.073 26 6 325.0733 154 34 335.0811 88 19 337.064 50 11 337.076 43 9 350.1081 53 12 368.1111 1292 281 //