MassBank Record: WA001733



 Ceftriaxone; LC-ESI-Q; MS; POS; 15 V 
Mass Spectrum
Chemical Structure
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ACCESSION: WA001733
RECORD_TITLE: Ceftriaxone; LC-ESI-Q; MS; POS; 15 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$NAME: Ceftriaxone CH$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$LINK: CAS 73384-59-5
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 10.620 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 15 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0a4i-0311390000-180a0970e8ad2150df79 PK$NUM_PEAK: 116 PK$PEAK: m/z int. rel.int. 101 16 16 102 12 12 108 16 16 113 20 20 123 8 8 128 82 82 132 12 12 137 12 12 144 39 39 145 12 12 149 39 39 150 20 20 153 8 8 157 12 12 159 16 16 160 47 47 161 31 31 165 16 16 166 16 16 175 16 16 176 12 12 177 39 39 178 8 8 179 20 20 182 12 12 183 24 24 186 12 12 189 12 12 199 12 12 201 27 27 206 8 8 209 16 16 214 16 16 217 8 8 224 8 8 225 35 35 227 8 8 229 16 16 230 20 20 233 8 8 241 39 39 243 12 12 245 8 8 248 12 12 252 16 16 256 8 8 261 8 8 273 20 20 279 12 12 297 12 12 301 8 8 302 12 12 306 8 8 310 16 16 319 8 8 325 8 8 328 12 12 340 20 20 342 8 8 345 8 8 349 8 8 368 20 20 372 20 20 378 12 12 382 47 47 384 16 16 386 12 12 393 8 8 396 74 74 397 16 16 400 55 55 401 16 16 402 27 27 412 82 82 413 8 8 414 47 47 415 16 16 416 16 16 418 12 12 422 8 8 424 12 12 427 8 8 428 78 78 429 27 27 430 67 67 431 12 12 432 12 12 440 8 8 454 8 8 456 8 8 459 8 8 462 16 16 463 12 12 466 43 43 467 8 8 482 12 12 485 12 12 512 35 35 513 8 8 528 8 8 536 12 12 549 8 8 555 999 999 556 196 196 557 204 204 558 31 31 559 27 27 561 12 12 581 12 12 593 51 51 594 8 8 595 12 12 603 8 8 605 8 8 621 8 8 638 8 8 //