MassBank Record: PB005806



 Rifampicin; 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: PB005806
RECORD_TITLE: Rifampicin; LC-ESI-QTOF; MS2; CE:15 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 15 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0006-0002000920-993972cb71083f108748 PK$NUM_PEAK: 117 PK$PEAK: m/z int. rel.int. 123.079 20.020 1 137.095 20.020 1 139.074 10.010 0 145.099 10.010 0 147.115 20.020 1 151.073 170.170 16 152.077 10.010 0 153.090 20.020 1 155.107 20.020 1 159.118 10.010 0 161.095 30.030 2 163.110 120.120 11 165.125 20.020 1 173.099 10.010 0 175.109 20.020 1 177.124 20.020 1 179.105 200.200 19 180.107 10.010 0 181.119 10.010 0 191.106 70.070 6 193.120 20.020 1 201.123 30.030 2 203.139 10.010 0 207.103 10.010 0 209.117 130.130 12 211.126 10.010 0 213.125 10.010 0 217.149 10.010 0 219.136 60.060 5 220.138 10.010 0 221.152 10.010 0 231.135 30.030 2 233.147 10.010 0 235.132 10.010 0 237.142 20.020 1 239.137 10.010 0 243.169 10.010 0 249.144 30.030 2 251.174 30.030 2 253.156 20.020 1 255.152 10.010 0 259.162 20.020 1 261.171 30.030 2 269.187 80.080 7 271.165 100.100 9 277.180 10.010 0 279.171 110.110 10 280.177 10.010 0 281.174 10.010 0 287.200 30.030 2 289.176 150.150 14 290.181 30.030 2 297.180 430.430 42 298.184 60.060 5 299.061 10.010 0 315.192 550.551 54 316.195 90.090 8 317.199 10.010 0 331.186 10.010 0 333.202 400.400 39 334.204 60.060 5 375.212 180.180 17 376.215 40.040 3 380.122 20.020 1 393.226 10.010 0 397.146 360.360 35 398.151 140.140 13 399.162 1881.882 187 400.164 360.360 35 401.167 40.040 3 415.159 20.020 1 423.159 10.010 0 425.140 10.010 0 437.141 50.050 4 438.142 10.010 0 451.298 10.010 0 452.306 10.010 0 519.217 60.060 5 520.222 20.020 1 521.233 10.010 0 523.177 10.010 0 541.189 10.010 0 667.290 30.030 2 668.292 10.010 0 729.340 10.010 0 731.356 50.050 4 732.362 20.020 1 773.368 10.010 0 789.362 370.370 36 789.573 10.010 0 790.364 210.210 20 790.580 10.010 0 790.806 10.010 0 791.377 10000.000 999 791.843 10.010 0 792.019 10.010 0 792.135 10.010 0 792.380 4274.274 426 792.725 10.010 0 792.869 10.010 0 792.982 10.010 0 793.167 10.010 0 793.383 920.921 91 793.536 20.020 1 794.385 80.080 7 805.393 10.010 0 821.387 220.220 21 821.592 10.010 0 822.391 140.140 13 822.576 10.010 0 823.403 2892.893 288 823.986 10.010 0 824.407 1341.341 133 824.859 10.010 0 825.406 320.320 31 825.558 10.010 0 826.409 20.020 1 //