MassBank Record: PB005906



 S,R-Noscapine; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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(=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$LINK: PUBCHEM CID:275196
AC$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 //