ACCESSION: MSBNK-IPB_Halle-PB005941
RECORD_TITLE: Bicuculline; LC-ESI-QTOF; MS2; CE:10 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=C2[C@H]1[C@H]4C5=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$LINK: PUBCHEM CID:10237
CH$LINK: COMPTOX DTXSID3042687

AC$INSTRUMENT: micrOTOF-Q
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-0009000000-7549cdeeb71ef4470dc1
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  190.084 80.080 7
  249.051 20.020 1
  277.046 50.050 4
  279.060 10.010 0
  289.046 10.010 0
  295.054 10.010 0
  307.056 860.861 85
  308.060 120.120 11
  319.056 110.110 10
  320.059 10.010 0
  325.067 110.110 10
  326.071 20.020 1
  337.068 50.050 4
  350.098 20.020 1
  367.822 10.010 0
  368.109 10000.000 999
  368.486 10.010 0
  369.112 1641.642 163
  370.115 80.080 7
//