ACCESSION: MSBNK-IPB_Halle-PB005943
RECORD_TITLE: Bicuculline; LC-ESI-QTOF; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0039000000-01b4f70e0d954ed7658e
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  149.058 60.120 5
  175.036 10.020 0
  176.069 100.200 9
  177.017 10.020 0
  188.068 40.080 3
  189.077 110.220 10
  190.084 601.202 59
  191.088 80.160 7
  219.043 10.020 0
  221.058 30.060 2
  223.073 40.080 3
  233.057 50.100 4
  235.074 40.080 3
  239.069 10.020 0
  247.039 10.020 0
  249.051 711.423 70
  250.055 90.180 8
  251.067 110.220 10
  252.070 10.020 0
  261.051 300.601 29
  262.056 40.080 3
  263.068 70.140 6
  264.074 10.020 0
  265.051 20.040 1
  266.054 10.020 0
  267.062 100.200 9
  268.066 10.020 0
  277.046 2294.589 228
  278.050 350.701 34
  279.062 450.902 44
  280.067 70.140 6
  281.073 70.140 6
  282.070 10.020 0
  289.046 430.862 42
  290.050 70.140 6
  291.061 160.321 15
  292.070 90.180 8
  293.076 80.160 7
  295.056 250.501 24
  296.060 40.080 3
  297.073 40.080 3
  303.061 80.160 7
  304.065 10.020 0
  307.057 10000.000 999
  308.060 1553.106 154
  309.069 170.341 16
  310.079 10.020 0
  311.055 10.020 0
  319.057 1092.184 108
  320.061 200.401 19
  321.071 60.120 5
  322.085 10.020 0
  325.067 350.701 34
  326.071 50.100 4
  332.087 30.060 2
  333.078 10.020 0
  335.075 100.200 9
  336.077 10.020 0
  337.067 190.381 18
  338.073 30.060 2
  339.084 20.040 1
  350.099 70.140 6
  351.101 10.020 0
  353.084 10.020 0
  368.109 1793.587 178
  369.112 330.661 32
  370.114 10.020 0
//