MassBank Record: NGA01826



 Bicuculline; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA01826
RECORD_TITLE: Bicuculline; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Isoquinoline alkaloids, Benzylisoquinoline alkaloids

CH$NAME: Bicuculline CH$COMPOUND_CLASS: Alkaloids CH$FORMULA: C20H17NO6 CH$EXACT_MASS: 367.36159000000004 CH$SMILES: CN1CCc2cc3c(cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1c2OCO1)OCO3 CH$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$LINK: CAS 485-49-4 CH$LINK: PUBCHEM CID:9820 CH$LINK: INCHIKEY IYGYMKDQCDOMRE-ZWKOTPCHSA-N
AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system AC$INSTRUMENT_TYPE: LC-ESI-QQQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-066r-0109000000-b3691be6d480fc001863 PK$NUM_PEAK: 62 PK$PEAK: m/z int. rel.int. 189.5 3.45 3 189.6 4.52 4 189.7 7.18 7 189.8 11.69 11 189.9 16.8 16 190.0 20.72 20 190.1 22.56 22 190.2 22.31 22 190.3 19.83 19 190.4 14.89 14 190.5 8.43 8 190.6 2.83 2 276.6 1.62 1 276.7 2.94 2 276.8 4.71 4 276.9 6.31 6 277.0 7.22 7 277.1 7.41 7 277.2 6.99 6 277.3 5.89 5 277.4 4.04 4 277.5 1.93 1 306.3 1.72 1 306.4 3.96 3 306.5 8.16 8 306.6 15.43 15 306.7 27.09 27 306.8 43.27 43 306.9 61.02 60 307.0 75.23 75 307.1 82.04 81 307.2 79.85 79 307.3 67.54 67 307.4 46.0 45 307.5 21.65 21 307.6 3.86 3 318.6 2.46 2 318.7 3.51 3 318.8 5.36 5 318.9 7.99 7 319.0 10.42 10 319.1 11.55 11 319.2 11.12 11 319.3 9.42 9 319.4 6.68 6 319.5 3.45 3 367.2 0.29 0 367.3 1.4 1 367.4 4.1 4 367.5 8.72 8 367.6 15.9 15 367.7 27.13 27 367.8 43.65 43 367.9 64.04 63 368.0 83.5 83 368.1 96.58 96 368.2 100.0 99 368.3 91.96 91 368.4 71.77 71 368.5 43.25 43 368.6 16.26 16 368.7 1.08 1 //