ACCESSION: MSBNK-IPB_Halle-PB002021
RECORD_TITLE: Noscapine; LC-ESI-QQ; MS2; CE:25 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.06.05, modified 2013.06.04)
AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 1361
COMMENT: CONFIDENCE confident structure

CH$NAME: Noscapine
CH$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$COMPOUND_CLASS: Natural Product; Isoquinoline Alkaloids
CH$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$INSTRUMENT: TSQ 7000
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0094200000-0bdf0a92603c3eb703d7
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  44.000 16.145 0
  165.000 14.977 0
  179.000 436.168 42
  180.000 18.918 0
  191.000 16.904 0
  193.000 13.443 0
  205.000 46.800 3
  206.000 252.327 24
  209.000 10.267 0
  218.000 42.843 3
  219.000 87.007 7
  220.000 10000.000 999
  221.000 55.552 4
  236.000 11.713 0
  248.000 126.597 11
  249.000 12.785 0
  280.000 13.115 0
  292.000 16.925 0
  295.000 33.959 2
  304.000 13.020 0
  305.000 11.710 0
  306.000 22.360 1
  307.000 53.815 4
  308.000 33.313 2
  309.000 21.459 1
  310.000 16.449 0
  312.000 22.095 1
  320.000 18.949 0
  321.000 19.465 0
  322.000 53.812 4
  323.000 186.076 17
  324.000 213.423 20
  325.000 70.351 6
  326.000 10.333 0
  327.000 28.918 1
  334.000 122.788 11
  335.000 74.751 6
  336.000 11.878 0
  337.000 43.040 3
  338.000 62.788 5
  339.000 19.396 0
  341.000 13.635 0
  349.000 12.279 0
  350.000 309.981 29
  351.000 27.431 1
  352.000 169.111 15
  353.000 2429.613 241
  354.000 44.005 3
  355.000 51.728 4
  363.000 14.262 0
  365.000 624.552 61
  366.000 87.699 7
  367.000 19.348 0
  368.000 24.656 1
  371.000 23.727 1
  378.000 59.639 4
  381.000 139.572 12
  383.000 62.508 5
  396.000 149.525 13
  397.000 12.869 0
  399.000 14.777 0
  414.000 2414.460 240
  415.000 59.034 4
//