ACCESSION: MSBNK-IPB_Halle-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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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
//