ACCESSION: MSBNK-RIKEN_NPDepo-NGA01828
RECORD_TITLE: Bicuculline; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Isoquinoline alkaloids, Benzylisoquinoline alkaloids

CH$NAME: Bicuculline
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₀H₁₇NO₆
CH$EXACT_MASS: 367.3616
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: CHEMSPIDER 9820
CH$LINK: INCHIKEY IYGYMKDQCDOMRE-ZWKOTPCHSA-N
CH$LINK: COMPTOX DTXSID3042687
CH$LINK: PUBCHEM CID:10237

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$SPLASH: splash10-014i-0009000000-5a74794fd32b3e722b6e
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  367.3 1.22 1
  367.4 3.75 3
  367.5 7.91 7
  367.6 14.56 14
  367.7 25.76 25
  367.8 43.04 42
  367.9 64.54 64
  368.0 84.81 84
  368.1 97.98 97
  368.2 100.0 99
  368.3 88.6 88
  368.4 64.58 64
  368.5 34.79 34
  368.6 10.26 10
  368.7 0.02 0
//