MassBank Record: NGA01827



 Bicuculline; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA01827
RECORD_TITLE: Bicuculline; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-014i-0009000000-7ed2e17c3f3e93dc5d7f PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 189.8 2.49 2 189.9 3.8 3 190.0 4.93 4 190.1 5.5 5 190.2 5.43 5 190.3 4.74 4 190.4 3.45 3 306.5 1.78 1 306.6 3.25 3 306.7 5.44 5 306.8 8.62 8 306.9 12.5 12 307.0 15.99 15 307.1 17.8 17 307.2 17.15 17 307.3 13.91 13 307.4 8.85 8 307.5 3.71 3 367.2 0.41 0 367.3 1.84 1 367.4 4.5 4 367.5 8.39 8 367.6 14.56 14 367.7 25.15 25 367.8 41.41 41 367.9 61.5 61 368.0 80.88 80 368.1 94.86 94 368.2 100.0 99 368.3 93.25 93 368.4 72.87 72 368.5 43.12 43 368.6 15.18 15 368.7 0.03 0 //