ACCESSION: MSBNK-IPB_Halle-PB005908
RECORD_TITLE: S,R-Noscapine; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.02.20, modified 2013.06.04)
AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 2481
COMMENT: CONFIDENCE confident structure

CH$NAME: S,R-Noscapine
CH$NAME: (3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₂₂H₂₃NO₇
CH$EXACT_MASS: 413.14745
CH$SMILES: CN1CCC2=CC3=C(C(=C2[C@@H]1[C@@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3
CH$IUPAC: InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1
CH$LINK: INCHIKEY AKNNEGZIBPJZJG-MSOLQXFVSA-N
CH$LINK: PUBCHEM CID:275196
CH$LINK: COMPTOX DTXSID4023385

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$SPLASH: splash10-00di-0097000000-7bc66b03e96232b267fc
PK$NUM_PEAK: 166
PK$PEAK: m/z int. rel.int.
  121.064 30.030 2
  148.067 10.010 0
  149.059 30.030 2
  161.056 10.010 0
  162.086 10.010 0
  163.042 10.010 0
  164.045 10.010 0
  165.053 60.060 5
  174.048 10.010 0
  175.063 20.020 1
  176.055 10.010 0
  177.055 30.030 2
  178.069 10.010 0
  179.068 340.340 33
  180.071 30.030 2
  188.052 20.020 1
  189.056 40.040 3
  190.077 20.020 1
  191.064 70.070 6
  192.069 10.010 0
  193.048 80.080 7
  194.059 10.010 0
  202.072 10.010 0
  203.057 50.050 4
  204.063 170.170 16
  205.071 1651.652 164
  206.078 1061.061 105
  207.080 120.120 11
  208.086 10.010 0
  209.074 20.020 1
  216.060 10.010 0
  217.058 30.030 2
  218.077 280.280 27
  219.085 310.310 30
  219.921 10.010 0
  220.094 10000.000 999
  221.097 1111.111 110
  222.083 40.040 3
  223.072 40.040 3
  224.078 40.040 3
  225.085 10.010 0
  231.076 20.020 1
  232.058 10.010 0
  233.058 50.050 4
  234.064 100.100 9
  235.072 120.120 11
  236.077 70.070 6
  237.064 70.070 6
  238.077 30.030 2
  239.072 10.010 0
  239.096 30.030 2
  240.074 10.010 0
  241.083 10.010 0
  245.055 20.020 1
  246.064 70.070 6
  247.071 90.090 8
  248.084 180.180 17
  249.071 130.130 12
  250.063 80.080 7
  251.068 140.140 13
  252.074 170.170 16
  253.081 70.070 6
  254.091 40.040 3
  255.077 10.010 0
  258.062 10.010 0
  259.069 10.010 0
  260.061 20.020 1
  261.055 70.070 6
  262.059 210.210 20
  263.066 360.360 35
  264.074 320.320 31
  265.070 230.230 22
  266.086 100.100 9
  267.092 180.180 17
  268.086 30.030 2
  269.108 50.050 4
  270.092 10.010 0
  273.053 10.010 0
  274.059 130.130 12
  275.065 170.170 16
  276.074 180.180 17
  277.076 270.270 26
  278.068 100.100 9
  279.065 280.280 27
  280.069 960.961 95
  281.076 340.340 33
  282.083 120.120 11
  283.078 30.030 2
  285.100 20.020 1
  287.067 10.010 0
  288.072 20.020 1
  289.051 60.060 5
  290.055 140.140 13
  291.062 310.310 30
  292.070 430.430 42
  293.073 400.400 39
  294.083 210.210 20
  295.090 1261.261 125
  296.095 290.290 28
  297.094 110.110 10
  298.080 30.030 2
  299.083 10.010 0
  302.053 130.130 12
  303.060 120.120 11
  304.069 180.180 17
  305.075 410.410 40
  306.054 430.430 42
  307.061 810.811 80
  308.066 500.500 49
  309.072 420.420 41
  310.079 630.631 62
  311.082 130.130 12
  312.093 180.180 17
  313.099 90.090 8
  314.092 10.010 0
  316.076 10.010 0
  317.048 30.030 2
  318.060 20.020 1
  319.056 280.280 27
  320.066 240.240 23
  321.072 350.350 34
  322.080 960.961 95
  323.086 2532.532 252
  324.092 710.711 70
  325.102 980.981 97
  326.105 180.180 17
  327.111 70.070 6
  328.110 20.020 1
  332.064 170.170 16
  333.071 80.080 7
  334.079 560.561 55
  335.070 310.310 30
  336.079 110.110 10
  337.072 310.310 30
  338.077 730.731 72
  339.083 130.130 12
  340.092 50.050 4
  341.095 40.040 3
  343.111 10.010 0
  347.096 10.010 0
  348.083 40.040 3
  349.084 70.070 6
  350.075 900.901 89
  351.078 230.230 22
  352.097 320.320 31
  353.097 2682.683 267
  354.101 490.490 48
  355.111 90.090 8
  356.105 20.020 1
  362.096 30.030 2
  363.105 60.060 5
  364.108 40.040 3
  365.097 370.370 36
  366.094 470.470 46
  367.099 100.100 9
  368.090 30.030 2
  371.108 10.010 0
  378.130 20.020 1
  380.107 30.030 2
  381.116 210.210 20
  382.121 40.040 3
  383.110 40.040 3
  384.106 10.010 0
  396.137 30.030 2
  399.129 10.010 0
  414.149 40.040 3
//