MassBank Record: WA002024



 Rifampin; LC-ESI-Q; MS; POS; 90 V 
Mass Spectrum
Chemical Structure
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ACCESSION: WA002024
RECORD_TITLE: Rifampin; LC-ESI-Q; MS; POS; 90 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$CHROMATOGRAPHY: SAMPLING_CONE 90 V
MS$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 //