ACCESSION: MSBNK-IPB_Halle-PB005944
RECORD_TITLE: Bicuculline; LC-ESI-QTOF; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004j-0091000000-4bda65b490b53129adf9
PK$NUM_PEAK: 116
PK$PEAK: m/z int. rel.int.
  135.042 10.010 0
  147.042 10.010 0
  149.022 10.010 0
  149.057 50.050 4
  159.052 40.040 3
  160.064 20.020 1
  161.059 20.020 1
  163.052 30.030 2
  165.067 120.120 11
  166.073 10.010 0
  167.084 20.020 1
  174.056 10.010 0
  175.043 30.030 2
  176.068 290.290 28
  177.016 150.150 14
  177.068 50.050 4
  179.033 10.010 0
  181.061 10.010 0
  187.042 10.010 0
  188.068 160.160 15
  189.075 220.220 21
  190.083 760.761 75
  191.049 90.090 8
  191.081 40.040 3
  192.051 10.010 0
  193.060 140.140 13
  194.064 10.010 0
  195.076 10.010 0
  203.045 10.010 0
  205.061 160.160 15
  206.067 30.030 2
  207.076 20.020 1
  209.058 60.060 5
  210.061 10.010 0
  211.070 20.020 1
  217.059 10.010 0
  219.041 500.500 49
  220.046 70.070 6
  221.056 820.821 81
  222.061 130.130 12
  223.072 350.350 34
  224.075 30.030 2
  225.049 20.020 1
  231.040 20.020 1
  233.056 640.641 63
  234.060 100.100 9
  235.071 160.160 15
  236.069 20.020 1
  237.051 150.150 14
  238.057 20.020 1
  239.066 60.060 5
  245.059 20.020 1
  247.035 310.310 30
  248.044 60.060 5
  249.051 8708.709 869
  249.367 10.010 0
  250.054 1221.221 121
  251.065 550.551 54
  252.069 90.090 8
  253.051 30.030 2
  259.037 10.010 0
  261.051 1591.592 158
  261.152 10.010 0
  262.056 270.270 26
  263.065 190.190 18
  264.071 30.030 2
  265.047 90.090 8
  266.052 120.120 11
  267.061 390.390 38
  268.064 40.040 3
  273.055 10.010 0
  274.072 10.010 0
  275.065 30.030 2
  276.057 10.010 0
  276.817 10.010 0
  277.045 10000.000 999
  277.448 10.010 0
  278.049 1711.712 170
  279.061 2932.933 292
  280.064 460.460 45
  281.054 80.080 7
  282.048 30.030 2
  283.055 10.010 0
  289.045 870.871 86
  290.048 180.180 17
  291.061 280.280 27
  292.067 130.130 12
  293.072 70.070 6
  294.055 10.010 0
  295.056 220.220 21
  296.062 40.040 3
  297.067 20.020 1
  303.061 170.170 16
  304.067 30.030 2
  305.047 20.020 1
  306.061 50.050 4
  307.055 4104.104 409
  308.059 720.721 71
  309.070 100.100 9
  310.077 10.010 0
  311.049 40.040 3
  317.044 30.030 2
  318.058 10.010 0
  319.055 340.340 33
  320.055 230.230 22
  321.058 60.060 5
  325.065 50.050 4
  332.087 10.010 0
  334.066 30.030 2
  335.074 120.120 11
  336.076 20.020 1
  337.066 10.010 0
  338.083 10.010 0
  350.098 10.010 0
  353.082 10.010 0
  368.106 30.030 2
//