MassBank Record: PB005908



 S,R-Noscapine; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB005908
RECORD_TITLE: S,R-Noscapine; LC-ESI-QTOF; MS2; CE:30 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 30 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00di-0097000000-7bc66b03e96232b267fc PK$NUM_PEAK: 166 PK$PEAK: m/z int. rel.int. 121.064 30.030 2 148.067 10.010 0 149.059 30.030 2 161.056 10.010 0 162.086 10.010 0 163.042 10.010 0 164.045 10.010 0 165.053 60.060 5 174.048 10.010 0 175.063 20.020 1 176.055 10.010 0 177.055 30.030 2 178.069 10.010 0 179.068 340.340 33 180.071 30.030 2 188.052 20.020 1 189.056 40.040 3 190.077 20.020 1 191.064 70.070 6 192.069 10.010 0 193.048 80.080 7 194.059 10.010 0 202.072 10.010 0 203.057 50.050 4 204.063 170.170 16 205.071 1651.652 164 206.078 1061.061 105 207.080 120.120 11 208.086 10.010 0 209.074 20.020 1 216.060 10.010 0 217.058 30.030 2 218.077 280.280 27 219.085 310.310 30 219.921 10.010 0 220.094 10000.000 999 221.097 1111.111 110 222.083 40.040 3 223.072 40.040 3 224.078 40.040 3 225.085 10.010 0 231.076 20.020 1 232.058 10.010 0 233.058 50.050 4 234.064 100.100 9 235.072 120.120 11 236.077 70.070 6 237.064 70.070 6 238.077 30.030 2 239.072 10.010 0 239.096 30.030 2 240.074 10.010 0 241.083 10.010 0 245.055 20.020 1 246.064 70.070 6 247.071 90.090 8 248.084 180.180 17 249.071 130.130 12 250.063 80.080 7 251.068 140.140 13 252.074 170.170 16 253.081 70.070 6 254.091 40.040 3 255.077 10.010 0 258.062 10.010 0 259.069 10.010 0 260.061 20.020 1 261.055 70.070 6 262.059 210.210 20 263.066 360.360 35 264.074 320.320 31 265.070 230.230 22 266.086 100.100 9 267.092 180.180 17 268.086 30.030 2 269.108 50.050 4 270.092 10.010 0 273.053 10.010 0 274.059 130.130 12 275.065 170.170 16 276.074 180.180 17 277.076 270.270 26 278.068 100.100 9 279.065 280.280 27 280.069 960.961 95 281.076 340.340 33 282.083 120.120 11 283.078 30.030 2 285.100 20.020 1 287.067 10.010 0 288.072 20.020 1 289.051 60.060 5 290.055 140.140 13 291.062 310.310 30 292.070 430.430 42 293.073 400.400 39 294.083 210.210 20 295.090 1261.261 125 296.095 290.290 28 297.094 110.110 10 298.080 30.030 2 299.083 10.010 0 302.053 130.130 12 303.060 120.120 11 304.069 180.180 17 305.075 410.410 40 306.054 430.430 42 307.061 810.811 80 308.066 500.500 49 309.072 420.420 41 310.079 630.631 62 311.082 130.130 12 312.093 180.180 17 313.099 90.090 8 314.092 10.010 0 316.076 10.010 0 317.048 30.030 2 318.060 20.020 1 319.056 280.280 27 320.066 240.240 23 321.072 350.350 34 322.080 960.961 95 323.086 2532.532 252 324.092 710.711 70 325.102 980.981 97 326.105 180.180 17 327.111 70.070 6 328.110 20.020 1 332.064 170.170 16 333.071 80.080 7 334.079 560.561 55 335.070 310.310 30 336.079 110.110 10 337.072 310.310 30 338.077 730.731 72 339.083 130.130 12 340.092 50.050 4 341.095 40.040 3 343.111 10.010 0 347.096 10.010 0 348.083 40.040 3 349.084 70.070 6 350.075 900.901 89 351.078 230.230 22 352.097 320.320 31 353.097 2682.683 267 354.101 490.490 48 355.111 90.090 8 356.105 20.020 1 362.096 30.030 2 363.105 60.060 5 364.108 40.040 3 365.097 370.370 36 366.094 470.470 46 367.099 100.100 9 368.090 30.030 2 371.108 10.010 0 378.130 20.020 1 380.107 30.030 2 381.116 210.210 20 382.121 40.040 3 383.110 40.040 3 384.106 10.010 0 396.137 30.030 2 399.129 10.010 0 414.149 40.040 3 //