MassBank Record: WA001730



 Ceftriaxone; LC-ESI-Q; MS; POS; 60 V 
Mass Spectrum
Chemical Structure
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ACCESSION: WA001730
RECORD_TITLE: Ceftriaxone; 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$NAME: Ceftriaxone CH$COMPOUND_CLASS: N/A CH$FORMULA: C18H18N8O7S3 CH$EXACT_MASS: 554.04606 CH$SMILES: CON=C(C(=O)NC(C(=O)2)C([H])(S3)N(C(C(O)=O)=C(CSC(=N4)N(C)N=C(O)C(=O)4)C3)2)c(c1)nc(N)s1 CH$IUPAC: InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-/m1/s1 CH$LINK: CAS 73384-59-5 CH$LINK: INCHIKEY VAAUVRVFOQPIGI-SPQHTLEESA-N CH$LINK: COMPTOX DTXSID0022773
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.620 min AC$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: splash10-00ou-0931110000-fbb6822c4d56896168ca PK$NUM_PEAK: 192 PK$PEAK: m/z int. rel.int. 101 31 31 106 27 27 107 141 141 108 35 35 109 51 51 112 490 490 114 98 98 116 27 27 123 24 24 124 31 31 125 968 968 126 705 705 127 106 106 133 141 141 138 24 24 139 192 192 140 411 411 141 294 294 144 59 59 149 35 35 151 35 35 152 67 67 155 27 27 156 329 329 157 47 47 161 16 16 163 31 31 164 20 20 166 43 43 167 999 999 168 59 59 169 106 106 173 16 16 174 31 31 179 20 20 180 39 39 181 212 212 182 141 141 183 71 71 184 16 16 185 27 27 190 39 39 193 20 20 195 51 51 196 16 16 197 98 98 199 27 27 200 51 51 201 63 63 202 74 74 203 16 16 204 16 16 205 27 27 209 121 121 210 98 98 211 192 192 212 67 67 213 55 55 214 20 20 215 16 16 216 63 63 218 20 20 219 55 55 223 27 27 226 12 12 227 82 82 229 16 16 231 31 31 232 67 67 233 43 43 235 12 12 236 16 16 240 35 35 241 106 106 242 12 12 243 16 16 244 71 71 245 102 102 246 24 24 247 12 12 248 16 16 249 55 55 250 39 39 251 20 20 257 20 20 258 12 12 260 24 24 261 16 16 262 31 31 265 20 20 266 16 16 268 12 12 274 27 27 276 24 24 277 157 157 278 43 43 279 20 20 284 20 20 285 51 51 292 12 12 293 51 51 296 16 16 297 12 12 306 8 8 308 16 16 310 12 12 318 12 12 322 8 8 323 16 16 324 188 188 325 24 24 326 16 16 327 8 8 333 16 16 336 27 27 337 12 12 338 12 12 349 8 8 352 20 20 365 12 12 366 8 8 368 39 39 369 8 8 371 12 12 374 20 20 376 12 12 384 55 55 385 8 8 387 12 12 390 133 133 391 16 16 392 35 35 395 35 35 396 215 215 397 31 31 398 74 74 400 8 8 405 24 24 408 8 8 411 8 8 412 8 8 414 31 31 418 39 39 419 8 8 421 24 24 422 24 24 428 106 106 429 8 8 430 27 27 432 16 16 434 63 63 436 24 24 437 8 8 446 20 20 447 12 12 450 43 43 452 35 35 453 16 16 459 24 24 460 24 24 466 82 82 467 8 8 470 8 8 472 16 16 474 12 12 476 20 20 480 8 8 482 8 8 487 12 12 494 8 8 498 8 8 501 16 16 505 12 12 509 12 12 525 8 8 537 8 8 549 24 24 555 274 274 556 63 63 557 59 59 563 12 12 577 121 121 578 16 16 579 8 8 580 27 27 581 8 8 593 223 223 594 67 67 595 43 43 596 8 8 618 12 12 629 8 8 //

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