ACCESSION: MSBNK-IPB_Halle-PB005942
RECORD_TITLE: Bicuculline; LC-ESI-QTOF; MS2; CE:15 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-066r-0009000000-d8e744c493912dace636
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  149.059 50.050 4
  176.070 50.050 4
  188.068 20.020 1
  189.076 50.050 4
  190.084 550.551 54
  191.089 80.080 7
  223.073 10.010 0
  233.057 10.010 0
  235.073 10.010 0
  249.052 150.150 14
  250.054 20.020 1
  251.066 40.040 3
  261.053 70.070 6
  262.057 10.010 0
  263.067 40.040 3
  265.074 10.010 0
  267.062 30.030 2
  277.047 580.581 57
  278.051 90.090 8
  279.062 120.120 11
  280.067 10.010 0
  281.076 80.080 7
  282.081 10.010 0
  289.047 170.170 16
  290.050 20.020 1
  291.063 70.070 6
  292.069 40.040 3
  293.077 50.050 4
  294.082 10.010 0
  295.057 140.140 13
  296.060 10.010 0
  297.073 20.020 1
  303.062 50.050 4
  307.057 7747.748 773
  307.297 10.010 0
  308.060 1171.171 116
  309.067 110.110 10
  310.079 10.010 0
  319.057 1011.011 100
  320.061 150.150 14
  321.073 50.050 4
  325.067 580.581 57
  326.071 90.090 8
  332.087 20.020 1
  335.076 60.060 5
  337.068 310.310 30
  338.071 40.040 3
  339.086 20.020 1
  350.098 110.110 10
  351.100 20.020 1
  367.722 10.010 0
  367.857 10.010 0
  368.110 10000.000 999
  369.113 1751.752 174
  370.115 80.080 7
//