ACCESSION: MSBNK-Waters-WA002025
RECORD_TITLE: Rifampin; LC-ESI-Q; MS; POS; 75 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 75 V

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

PK$SPLASH: splash10-0udj-0911000110-e43671760c8ab3a50794
PK$NUM_PEAK: 143
PK$PEAK: m/z int. rel.int.
  101 991 991
  102 24 24
  105 35 35
  107 392 392
  109 341 341
  111 153 153
  112 12 12
  113 16 16
  114 118 118
  116 24 24
  119 86 86
  121 219 219
  123 572 572
  124 12 12
  125 141 141
  126 16 16
  127 20 20
  133 110 110
  135 282 282
  137 212 212
  138 27 27
  139 63 63
  145 110 110
  147 153 153
  149 67 67
  151 999 999
  152 63 63
  153 172 172
  154 67 67
  155 31 31
  157 35 35
  159 86 86
  161 192 192
  163 498 498
  164 43 43
  165 90 90
  167 20 20
  171 27 27
  173 200 200
  175 168 168
  176 16 16
  177 98 98
  179 298 298
  180 27 27
  181 35 35
  183 24 24
  185 59 59
  187 31 31
  189 39 39
  191 262 262
  192 27 27
  193 71 71
  194 12 12
  195 12 12
  197 12 12
  199 27 27
  201 59 59
  203 59 59
  205 16 16
  209 110 110
  211 24 24
  213 39 39
  215 20 20
  217 27 27
  219 55 55
  220 12 12
  221 27 27
  223 16 16
  225 16 16
  227 24 24
  231 51 51
  233 12 12
  235 12 12
  237 20 20
  240 20 20
  241 20 20
  243 12 12
  249 12 12
  251 24 24
  253 16 16
  255 12 12
  261 20 20
  269 27 27
  271 27 27
  279 35 35
  287 16 16
  289 20 20
  297 94 94
  298 24 24
  299 51 51
  300 12 12
  313 20 20
  315 59 59
  333 16 16
  337 12 12
  354 12 12
  370 71 71
  371 39 39
  375 12 12
  379 16 16
  380 121 121
  381 20 20
  388 12 12
  397 611 611
  398 196 196
  399 466 466
  400 74 74
  413 24 24
  414 20 20
  415 51 51
  419 12 12
  423 12 12
  519 27 27
  667 47 47
  668 20 20
  729 16 16
  771 12 12
  789 243 243
  790 63 63
  791 388 388
  792 153 153
  793 20 20
  805 24 24
  806 16 16
  821 286 286
  822 129 129
  823 266 266
  824 86 86
  825 27 27
  837 55 55
  838 31 31
  839 12 12
  843 55 55
  844 20 20
  845 86 86
  846 27 27
  855 12 12
  859 55 55
  860 27 27
  861 59 59
  862 24 24
  875 12 12
  877 24 24
//