MassBank Record: WA002026



 Rifampin; LC-ESI-Q; MS; POS; 60 V 
Mass Spectrum
Chemical Structure
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ACCESSION: WA002026
RECORD_TITLE: Rifampin; LC-ESI-Q; MS; POS; 60 V
DATE: 2016.01.19 (2007.08.01, 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
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$CHROMATOGRAPHY: SAMPLING_CONE 60 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0fdn-0924000440-200c5b0de8b42b9baf94 PK$NUM_PEAK: 143 PK$PEAK: m/z int. rel.int. 101 431 431 105 16 16 107 168 168 109 153 153 111 94 94 114 114 114 116 35 35 119 35 35 121 94 94 123 184 184 125 102 102 126 12 12 133 43 43 135 86 86 137 168 168 138 12 12 139 55 55 145 31 31 147 74 74 149 43 43 151 556 556 152 39 39 153 125 125 154 63 63 155 63 63 157 16 16 159 47 47 161 82 82 163 270 270 164 16 16 165 78 78 167 12 12 171 20 20 173 98 98 175 90 90 177 71 71 179 313 313 180 43 43 181 27 27 183 24 24 185 39 39 187 24 24 189 27 27 191 172 172 192 12 12 193 63 63 195 20 20 199 24 24 201 39 39 203 43 43 205 16 16 207 12 12 209 184 184 210 20 20 211 20 20 213 20 20 215 16 16 217 24 24 219 55 55 220 20 20 221 27 27 223 16 16 227 24 24 231 35 35 235 12 12 237 20 20 240 71 71 241 20 20 243 12 12 249 16 16 250 12 12 251 20 20 253 20 20 255 12 12 261 20 20 269 31 31 271 43 43 279 27 27 287 20 20 289 39 39 297 141 141 298 20 20 299 16 16 315 137 137 333 59 59 370 78 78 371 35 35 372 12 12 375 35 35 380 59 59 381 12 12 388 24 24 397 721 721 398 188 188 399 721 721 400 110 110 413 43 43 414 31 31 415 67 67 416 12 12 419 12 12 423 12 12 519 67 67 520 16 16 521 16 16 667 102 102 668 31 31 711 24 24 729 35 35 730 20 20 731 12 12 745 12 12 771 31 31 772 12 12 787 12 12 789 533 533 790 157 157 791 999 999 792 376 376 793 82 82 794 16 16 805 71 71 806 31 31 807 16 16 819 16 16 821 533 533 822 255 255 823 599 599 824 196 196 825 51 51 837 118 118 838 51 51 839 31 31 843 35 35 844 24 24 845 55 55 846 20 20 855 27 27 859 47 47 860 31 31 861 51 51 862 20 20 877 20 20 //