MassBank Record: WA002025



 Rifampin; LC-ESI-Q; MS; POS; 75 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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: Copyright 2007-2011 Nihon Waters K.K.

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$LINK: CAS 13292-46-1
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 16.100 min AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C AC$MASS_SPECTROMETRY: IONIZATION ESI AC$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 //