ACCESSION: MSBNK-IPB_Halle-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: C[C@H]1/C=C/C=C(C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N/N5CCN(CC5)C)/C
CH$IUPAC: InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1
CH$LINK: INCHIKEY JQXXHWHPUNPDRT-WLSIYKJHSA-N
CH$LINK: PUBCHEM CID:135398735

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
//