ACCESSION: MSBNK-IPB_Halle-PB005906
RECORD_TITLE: S,R-Noscapine; LC-ESI-QTOF; MS2; CE:15 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03k9-0072900000-ea5b0616008daba7bd91
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  179.068 130.130 12
  205.070 70.070 6
  206.078 90.090 8
  218.079 30.030 2
  219.087 40.040 3
  220.095 8378.378 836
  221.098 780.781 77
  222.100 20.020 1
  236.087 10.010 0
  248.088 80.080 7
  295.091 10.010 0
  307.088 10.010 0
  308.097 10.010 0
  312.097 10.010 0
  320.069 10.010 0
  322.081 10.010 0
  323.087 60.060 5
  324.095 90.090 8
  325.102 30.030 2
  327.120 20.020 1
  334.080 40.040 3
  335.087 50.050 4
  337.100 10.010 0
  338.096 10.010 0
  339.118 20.020 1
  341.097 10.010 0
  350.075 90.090 8
  351.083 20.020 1
  352.091 70.070 6
  353.098 1671.672 166
  354.101 250.250 24
  355.113 50.050 4
  365.097 600.601 59
  366.101 100.100 9
  367.111 20.020 1
  368.142 10.010 0
  371.108 60.060 5
  372.110 10.010 0
  378.130 40.040 3
  379.128 10.010 0
  381.116 60.060 5
  382.119 10.010 0
  383.109 90.090 8
  384.116 10.010 0
  396.140 190.190 18
  397.143 30.030 2
  413.836 10.010 0
  414.151 10000.000 999
  414.557 10.010 0
  415.154 1801.802 179
  416.157 90.090 8
//