MassBank Record: PB005807



 Rifampicin; 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: PB005807
RECORD_TITLE: Rifampicin; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.02.19, modified 2013.06.04)
AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 2361
COMMENT: CONFIDENCE: confident structure

CH$NAME: Rifampicin CH$NAME: 5,6,9,17,19,21-Hexahydroxy-23-methoxy- 2,4,12,16,18,20,22-heptamethyl-8-[N-(4-methyl- 1-piperazinyl)formimidoyl]-2,7-(epoxypentadeca- [1,11,13]trienimino)-naphtho[2,1-b]furan- 1,11(2H)-dion-21-acetat CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C43H58N4O12 CH$EXACT_MASS: 822.40512 CH$SMILES: CC1C=CC=C(C(=O)NC2=C(C3=C(C(=C4C(=C3C(=O)C2=CNN5CCN(CC5)C)C(=O)C(O4)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)C CH$IUPAC: InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,44,49-51,53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,28-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1 CH$LINK: INCHIKEY FZYOVNIOYYPUPY-ZTWDQPHTSA-N CH$LINK: PUBCHEM CID:5381226
AC$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$SPLASH: splash10-0005-0359100600-5cdac2c5c876ed1e5f96 PK$NUM_PEAK: 251 PK$PEAK: m/z int. rel.int. 109.061 10.010 0 119.083 40.040 3 121.063 10.010 0 121.100 50.050 4 123.079 140.140 13 124.083 10.010 0 125.096 50.050 4 131.083 10.010 0 133.099 70.070 6 135.080 110.110 10 135.113 40.040 3 137.094 210.210 20 138.097 20.020 1 139.074 60.060 5 141.089 10.010 0 143.082 10.010 0 145.099 100.100 9 146.104 10.010 0 147.115 170.170 16 148.118 10.010 0 149.058 10.010 0 149.095 10.010 0 149.129 40.040 3 151.074 1401.401 139 152.077 120.120 11 153.089 190.190 18 154.097 10.010 0 155.104 130.130 12 156.107 10.010 0 157.098 50.050 4 159.114 170.170 16 160.117 20.020 1 161.094 240.240 23 162.100 30.030 2 163.110 820.821 81 164.113 80.080 7 165.124 180.180 17 166.128 10.010 0 167.068 20.020 1 169.087 20.020 1 171.113 40.040 3 173.097 230.230 22 174.101 20.020 1 175.111 260.260 25 176.115 30.030 2 177.123 170.170 16 178.129 20.020 1 179.104 1481.481 147 180.108 150.150 14 181.118 90.090 8 183.132 70.070 6 185.127 80.080 7 187.121 20.020 1 187.142 30.030 2 189.091 40.040 3 189.123 10.010 0 191.104 690.691 68 192.107 70.070 6 193.120 220.220 21 194.125 20.020 1 195.129 40.040 3 197.128 20.020 1 198.138 20.020 1 199.143 60.060 5 200.152 30.030 2 201.125 230.230 22 202.127 30.030 2 203.138 130.130 12 205.122 40.040 3 207.101 40.040 3 209.115 910.911 90 210.118 100.100 9 211.126 80.080 7 212.138 10.010 0 213.126 90.090 8 214.126 10.010 0 215.140 80.080 7 216.147 10.010 0 217.132 110.110 10 218.158 10.010 0 219.135 490.490 48 220.137 80.080 7 221.135 90.090 8 222.145 20.020 1 223.138 60.060 5 224.144 10.010 0 225.158 70.070 6 226.146 10.010 0 227.136 80.080 7 228.139 10.010 0 229.126 20.020 1 231.135 310.310 30 232.139 30.030 2 233.148 80.080 7 235.132 90.090 8 236.137 20.020 1 237.141 180.180 17 238.148 20.020 1 239.140 70.070 6 240.143 10.010 0 241.156 70.070 6 241.183 20.020 1 242.148 10.010 0 242.195 10.010 0 243.169 90.090 8 244.172 20.020 1 245.151 30.030 2 246.146 10.010 0 247.135 30.030 2 249.145 140.140 13 250.143 30.030 2 251.175 190.190 18 252.178 30.030 2 253.154 160.160 15 254.157 30.030 2 255.155 90.090 8 256.163 20.020 1 257.150 60.060 5 258.152 10.010 0 259.167 90.090 8 260.168 10.010 0 261.171 170.170 16 262.176 30.030 2 263.164 10.010 0 264.146 20.020 1 265.143 20.020 1 267.170 20.020 1 269.186 510.510 50 270.190 90.090 8 271.166 510.510 50 272.169 90.090 8 273.178 60.060 5 274.181 10.010 0 275.164 10.010 0 277.176 70.070 6 278.177 10.010 0 279.170 760.761 75 280.172 140.140 13 281.171 100.100 9 282.170 10.010 0 285.181 60.060 5 286.183 10.010 0 287.197 320.320 31 288.201 60.060 5 289.175 780.781 77 290.179 140.140 13 291.183 10.010 0 297.047 20.020 1 297.180 2542.543 253 297.304 10.010 0 298.053 10.010 0 298.184 430.430 42 299.062 70.070 6 299.187 50.050 4 300.067 10.010 0 303.190 20.020 1 305.202 10.010 0 311.182 10.010 0 313.175 10.010 0 315.191 3023.023 301 316.195 580.581 57 317.198 60.060 5 329.213 10.010 0 331.188 10.010 0 333.202 1801.802 179 334.205 350.350 34 335.207 30.030 2 347.215 30.030 2 349.196 30.030 2 354.100 10.010 0 357.201 80.080 7 358.207 10.010 0 365.228 10.010 0 375.212 890.891 88 376.213 210.210 20 377.217 20.020 1 379.133 20.020 1 380.120 100.100 9 381.124 10.010 0 382.135 10.010 0 384.146 10.010 0 393.221 60.060 5 394.223 10.010 0 397.145 1351.351 134 398.150 610.611 60 398.693 10.010 0 398.824 10.010 0 399.161 10000.000 999 399.652 10.010 0 399.770 10.010 0 399.861 10.010 0 400.164 1941.942 193 401.166 210.210 20 402.166 10.010 0 406.126 10.010 0 407.229 10.010 0 408.233 10.010 0 415.153 60.060 5 416.157 10.010 0 419.118 20.020 1 421.133 10.010 0 423.158 10.010 0 425.143 10.010 0 429.174 10.010 0 437.140 100.100 9 438.144 30.030 2 451.303 10.010 0 452.305 30.030 2 453.310 10.010 0 474.146 10.010 0 519.218 110.110 10 520.218 40.040 3 521.234 30.030 2 522.232 10.010 0 523.172 50.050 4 541.188 30.030 2 549.231 20.020 1 607.273 10.010 0 658.258 10.010 0 667.289 90.090 8 668.289 40.040 3 676.267 30.030 2 711.325 20.020 1 729.341 30.030 2 730.341 10.010 0 731.353 130.130 12 732.358 50.050 4 763.374 10.010 0 771.352 10.010 0 772.349 10.010 0 773.364 30.030 2 774.374 20.020 1 787.569 10.010 0 789.359 310.310 30 790.364 190.190 18 790.775 10.010 0 791.375 8678.679 866 791.898 10.010 0 792.102 20.020 1 792.379 3833.834 382 792.729 20.020 1 793.381 830.831 82 793.572 10.010 0 793.981 10.010 0 794.388 60.060 5 805.392 10.010 0 821.387 40.040 3 822.394 30.030 2 823.403 340.340 33 824.405 160.160 15 825.390 50.050 4 //