ACCESSION: MSBNK-Waters-WA002024
RECORD_TITLE: Rifampin; LC-ESI-Q; MS; POS; 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Rifampin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₄₃H₅₈N₄O₁₂
CH$EXACT_MASS: 822.40512
CH$SMILES: Oc(c21)c(C=NN(C5)CCN(C)C5)c(N4)c(O)c1c(O)c(C)c(O3)c2C(=O)C(C)3OC=CC(C(C(C(C)C(C(C(O)C(C=CC=C(C)C4=O)C)C)O)OC(C)=O)C)OC
CH$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$LINK: CAS 13292-46-1
CH$LINK: INCHIKEY JQXXHWHPUNPDRT-WLSIYKJHSA-N
CH$LINK: COMPTOX DTXSID6021244

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 16.100 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 90 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-0zmi-0901000000-1bec5412386ea673bdcf
PK$NUM_PEAK: 121
PK$PEAK: m/z int. rel.int.
  101 999 999
  102 27 27
  105 86 86
  107 466 466
  109 439 439
  111 161 161
  112 12 12
  113 16 16
  114 90 90
  117 27 27
  119 114 114
  121 247 247
  123 721 721
  124 35 35
  125 110 110
  126 20 20
  127 16 16
  131 20 20
  133 133 133
  135 349 349
  136 20 20
  137 149 149
  138 31 31
  139 51 51
  141 12 12
  143 20 20
  145 149 149
  146 12 12
  147 165 165
  149 74 74
  151 693 693
  152 35 35
  153 125 125
  154 35 35
  155 20 20
  157 39 39
  159 71 71
  161 176 176
  163 427 427
  164 43 43
  165 51 51
  167 12 12
  171 24 24
  173 141 141
  174 12 12
  175 133 133
  176 12 12
  177 67 67
  179 129 129
  180 16 16
  181 20 20
  183 16 16
  185 47 47
  187 31 31
  189 31 31
  191 168 168
  192 16 16
  193 39 39
  195 12 12
  199 24 24
  201 47 47
  203 43 43
  209 43 43
  211 20 20
  213 27 27
  215 12 12
  217 16 16
  219 35 35
  221 12 12
  223 12 12
  227 16 16
  231 35 35
  237 12 12
  261 12 12
  269 12 12
  271 12 12
  279 16 16
  297 59 59
  298 12 12
  299 71 71
  300 35 35
  301 12 12
  313 20 20
  315 31 31
  337 16 16
  354 12 12
  370 27 27
  371 24 24
  379 12 12
  380 110 110
  381 20 20
  397 325 325
  398 118 118
  399 188 188
  400 27 27
  414 12 12
  415 24 24
  519 16 16
  667 24 24
  789 168 168
  790 47 47
  791 251 251
  792 94 94
  793 20 20
  805 16 16
  821 129 129
  822 63 63
  823 90 90
  824 27 27
  837 24 24
  838 12 12
  843 74 74
  844 31 31
  845 94 94
  846 35 35
  859 67 67
  860 27 27
  861 55 55
  862 16 16
  875 12 12
  877 16 16
//