MassBank Record: WA001731



 Ceftriaxone; LC-ESI-Q; MS; POS; 45 V 
Mass Spectrum
Chemical Structure
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ACCESSION: WA001731
RECORD_TITLE: Ceftriaxone; LC-ESI-Q; MS; POS; 45 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 45 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-05vn-0976220000-2f0b5a5c60d8d404ae5a PK$NUM_PEAK: 191 PK$PEAK: m/z int. rel.int. 100 98 98 107 133 133 108 59 59 109 157 157 110 67 67 111 129 129 112 431 431 114 71 71 116 59 59 125 309 309 126 423 423 127 74 74 128 67 67 133 55 55 138 55 55 139 321 321 140 98 98 141 168 168 152 204 204 153 35 35 156 396 396 157 47 47 160 31 31 166 39 39 167 748 748 168 71 71 174 43 43 177 78 78 180 35 35 181 67 67 182 98 98 184 74 74 185 31 31 189 39 39 193 27 27 196 35 35 197 86 86 199 82 82 201 208 208 208 24 24 209 90 90 210 200 200 211 184 184 212 114 114 213 78 78 214 35 35 216 39 39 221 31 31 222 39 39 224 39 39 227 129 129 228 51 51 229 31 31 231 27 27 232 86 86 233 35 35 237 35 35 241 525 525 242 35 35 243 71 71 244 102 102 245 78 78 246 39 39 247 63 63 249 102 102 259 39 39 260 59 59 262 35 35 263 35 35 265 118 118 266 24 24 267 31 31 269 20 20 271 43 43 272 20 20 273 24 24 275 16 16 276 78 78 277 396 396 278 106 106 279 55 55 280 20 20 283 27 27 284 27 27 285 31 31 292 59 59 293 223 223 294 94 94 295 43 43 296 86 86 297 27 27 299 24 24 301 16 16 303 24 24 306 20 20 308 67 67 309 31 31 318 39 39 321 31 31 324 960 960 325 176 176 326 86 86 331 27 27 335 16 16 338 39 39 347 31 31 352 145 145 353 27 27 354 27 27 356 16 16 368 215 215 369 20 20 370 78 78 371 51 51 372 16 16 373 16 16 374 35 35 375 24 24 384 78 78 390 153 153 391 43 43 392 20 20 396 999 999 397 110 110 398 118 118 400 51 51 402 16 16 406 31 31 409 39 39 412 51 51 413 16 16 414 63 63 415 149 149 418 12 12 419 12 12 421 16 16 422 16 16 424 12 12 428 188 188 429 39 39 430 63 63 432 39 39 434 118 118 446 20 20 447 12 12 448 16 16 450 27 27 452 16 16 453 31 31 454 16 16 460 35 35 463 12 12 464 12 12 466 71 71 468 20 20 469 12 12 470 12 12 476 16 16 477 20 20 483 16 16 485 16 16 497 12 12 506 12 12 511 12 12 525 16 16 532 12 12 540 16 16 543 12 12 555 560 560 556 16 16 557 157 157 558 24 24 571 12 12 577 110 110 578 24 24 579 20 20 592 12 12 593 376 376 594 51 51 595 118 118 596 12 12 597 12 12 605 12 12 608 16 16 609 12 12 610 8 8 611 16 16 615 20 20 617 8 8 626 8 8 631 12 12 //

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