MassBank Record: PB005907



 S,R-Noscapine; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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(=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 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 //