MassBank Record: PB005764



 Reserpine; 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: PB005764
RECORD_TITLE: Reserpine; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.02.18, modified 2013.06.04)
AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 2261
COMMENT: CONFIDENCE: confident structure

CH$NAME: Reserpine CH$NAME: methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[(3,4,5-trimethoxyphenyl)carbonyloxy]- 3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7-tetraene-19-carboxylate CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C33H40N2O9 CH$EXACT_MASS: 608.27338 CH$SMILES: COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC CH$IUPAC: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 CH$LINK: INCHIKEY QEVHRUUCFGRFIF-MDEJGZGSSA-N CH$LINK: PUBCHEM CID:5770
AC$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$SPLASH: splash10-0002-0539201000-768cf840a0a7d1abe7f6 PK$NUM_PEAK: 199 PK$PEAK: m/z int. rel.int. 130.063 20.020 1 131.072 30.030 2 132.081 10.010 0 139.074 40.040 3 143.071 30.030 2 144.079 20.020 1 147.079 10.010 0 148.074 90.090 8 149.071 10.010 0 150.089 10.010 0 152.045 60.060 5 158.059 10.010 0 159.067 80.080 7 160.075 100.100 9 161.079 20.020 1 162.089 40.040 3 163.077 10.010 0 164.102 10.010 0 166.085 10.010 0 167.070 60.060 5 169.084 10.010 0 172.075 20.020 1 173.079 10.010 0 174.090 3083.083 307 175.091 260.260 25 176.105 90.090 8 177.102 10.010 0 178.085 40.040 3 181.082 10.010 0 185.078 30.030 2 186.090 50.050 4 187.085 20.020 1 188.105 150.150 14 189.104 20.020 1 190.085 50.050 4 192.100 450.450 44 193.097 50.050 4 194.910 10.010 0 195.063 6866.867 685 196.067 490.490 48 197.072 10.010 0 198.091 20.020 1 199.094 20.020 1 200.105 160.160 15 201.102 40.040 3 202.115 10.010 0 204.100 170.170 16 205.101 20.020 1 206.116 10.010 0 207.101 20.020 1 210.100 40.040 3 211.094 20.020 1 212.104 70.070 6 213.100 20.020 1 214.109 90.090 8 215.115 290.290 28 216.118 40.040 3 218.114 10.010 0 219.101 10.010 0 222.110 120.120 11 224.125 990.991 98 225.127 90.090 8 226.118 50.050 4 227.117 80.080 7 228.123 60.060 5 229.130 110.110 10 230.129 10.010 0 235.101 10.010 0 236.125 2372.372 236 237.127 250.250 24 238.122 120.120 11 239.125 20.020 1 240.119 10.010 0 241.123 10.010 0 242.130 60.060 5 247.099 10.010 0 248.108 40.040 3 249.109 30.030 2 250.120 60.060 5 251.122 30.030 2 252.129 50.050 4 253.131 110.110 10 254.135 110.110 10 255.120 30.030 2 258.109 10.010 0 260.105 10.010 0 261.113 10.010 0 262.119 60.060 5 263.125 20.020 1 264.132 40.040 3 265.130 50.050 4 266.136 30.030 2 267.142 50.050 4 274.126 40.040 3 275.126 30.030 2 276.134 130.130 12 277.139 30.030 2 278.146 10.010 0 279.144 30.030 2 280.136 10.010 0 281.159 50.050 4 284.126 30.030 2 286.136 30.030 2 287.137 30.030 2 288.135 130.130 12 289.141 60.060 5 290.117 90.090 8 291.134 20.020 1 292.124 10.010 0 294.141 20.020 1 296.125 10.010 0 297.134 10.010 0 298.126 10.010 0 301.105 10.010 0 302.116 20.020 1 304.129 140.140 13 305.157 80.080 7 306.160 50.050 4 307.140 10.010 0 308.147 50.050 4 309.138 30.030 2 310.139 20.020 1 316.130 90.090 8 317.133 10.010 0 318.136 10.010 0 319.117 10.010 0 320.153 20.020 1 321.145 10.010 0 322.142 200.200 19 323.144 30.030 2 324.154 20.020 1 333.155 250.250 24 334.147 110.110 10 335.149 10.010 0 336.155 840.841 83 337.163 180.180 17 338.173 30.030 2 339.164 20.020 1 340.152 30.030 2 341.181 20.020 1 347.173 40.040 3 348.156 430.430 42 349.157 70.070 6 350.159 30.030 2 352.156 10.010 0 353.125 20.020 1 354.165 130.130 12 355.171 20.020 1 365.182 2542.543 253 366.182 510.510 50 367.184 40.040 3 368.175 630.631 62 369.181 120.120 11 370.188 10.010 0 379.197 50.050 4 380.182 250.250 24 381.181 80.080 7 382.181 40.040 3 383.189 10.010 0 386.191 40.040 3 395.192 30.030 2 396.197 10.010 0 396.671 10.010 0 396.930 10.010 0 397.208 10000.000 999 397.630 10.010 0 397.751 10.010 0 397.837 10.010 0 397.956 10.010 0 398.211 1771.772 176 399.209 60.060 5 402.151 70.070 6 403.147 10.010 0 404.165 70.070 6 405.172 10.010 0 413.203 140.140 13 414.206 30.030 2 416.166 40.040 3 422.182 10.010 0 434.177 270.270 26 435.180 50.050 4 436.192 660.661 65 437.195 120.120 11 448.192 3573.573 356 449.196 630.631 62 450.202 30.030 2 548.224 10.010 0 559.235 30.030 2 560.229 20.020 1 577.249 330.330 32 578.253 100.100 9 580.246 10.010 0 581.251 10.010 0 591.264 20.020 1 592.254 30.030 2 593.259 10.010 0 609.275 2832.833 282 610.279 820.821 81 611.281 30.030 2 //