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MassBank Record: PB005905

S,R-Noscapine; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PB005905
RECORD_TITLE: S,R-Noscapine; LC-ESI-QTOF; MS2; CE:10 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(=C2C1C4C5=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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-0010900000-8a6afc6a45b278bd8a13
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  179.068 10.010 0
  205.071 10.010 0
  220.095 1291.291 128
  221.097 110.110 10
  248.088 10.010 0
  324.095 10.010 0
  350.075 10.010 0
  353.098 160.160 15
  354.098 10.010 0
  365.097 60.060 5
  371.109 10.010 0
  383.107 10.010 0
  396.140 20.020 1
  413.803 10.010 0
  414.151 10000.000 999
  414.751 10.010 0
  415.154 1771.772 176
  416.157 90.090 8
//

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