ACCESSION: MSBNK-IPB_Halle-PB005907
RECORD_TITLE: S,R-Noscapine; LC-ESI-QTOF; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0096100000-7c40f609e74e2b7e670c
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
  165.053 10.010 0
  179.068 290.290 28
  180.072 30.030 2
  191.067 10.010 0
  193.050 10.010 0
  204.065 10.010 0
  205.071 190.190 18
  206.078 270.270 26
  207.080 20.020 1
  210.145 10.010 0
  218.079 80.080 7
  219.085 110.110 10
  220.094 10000.000 999
  221.098 1061.061 105
  222.100 30.030 2
  236.088 10.010 0
  248.089 150.150 14
  249.089 20.020 1
  263.066 10.010 0
  264.077 10.010 0
  265.075 10.010 0
  276.072 10.010 0
  277.080 20.020 1
  279.090 10.010 0
  280.071 20.020 1
  281.083 10.010 0
  291.061 20.020 1
  292.069 40.040 3
  293.073 20.020 1
  294.080 10.010 0
  295.091 70.070 6
  296.098 20.020 1
  297.104 20.020 1
  302.053 10.010 0
  303.062 10.010 0
  304.068 10.010 0
  305.076 30.030 2
  306.061 20.020 1
  307.087 80.080 7
  308.093 50.050 4
  309.091 20.020 1
  310.079 30.030 2
  312.094 40.040 3
  313.102 20.020 1
  319.059 10.010 0
  320.066 30.030 2
  321.073 50.050 4
  322.079 110.110 10
  323.087 430.430 42
  324.093 230.230 22
  325.101 180.180 17
  326.103 20.020 1
  327.116 50.050 4
  332.063 20.020 1
  334.079 180.180 17
  335.086 150.150 14
  336.091 40.040 3
  337.100 50.050 4
  338.085 60.060 5
  339.114 50.050 4
  340.103 10.010 0
  341.097 30.030 2
  343.113 10.010 0
  348.091 10.010 0
  349.099 20.020 1
  350.074 390.390 38
  351.079 90.090 8
  352.091 180.180 17
  353.097 3843.844 383
  354.100 630.631 62
  355.111 140.140 13
  356.121 20.020 1
  363.108 10.010 0
  364.104 10.010 0
  365.097 1021.021 101
  366.099 210.210 20
  367.111 50.050 4
  368.138 20.020 1
  371.107 60.060 5
  372.112 10.010 0
  378.128 80.080 7
  379.123 20.020 1
  381.116 180.180 17
  382.119 30.030 2
  383.107 120.120 11
  384.113 20.020 1
  396.139 230.230 22
  397.142 40.040 3
  399.127 10.010 0
  414.149 2182.182 217
  415.153 450.450 44
  416.156 20.020 1
//