ACCESSION: MSBNK-Waters-WA001732
RECORD_TITLE: Ceftriaxone; LC-ESI-Q; MS; POS; 30 V
DATE: 2016.01.19 (Created 2007.08.01, modified 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 30 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-052b-0339350000-ca82e0793f5a16cd0db7
PK$NUM_PEAK: 150
PK$PEAK: m/z int. rel.int.
  110 27 27
  114 98 98
  115 16 16
  118 35 35
  124 12 12
  125 16 16
  126 59 59
  127 20 20
  128 55 55
  132 94 94
  137 51 51
  142 35 35
  144 27 27
  150 27 27
  152 20 20
  153 8 8
  156 51 51
  164 8 8
  167 8 8
  173 8 8
  174 12 12
  183 20 20
  184 16 16
  185 16 16
  189 12 12
  191 8 8
  193 24 24
  195 27 27
  199 35 35
  200 20 20
  201 16 16
  202 16 16
  208 16 16
  210 20 20
  211 8 8
  212 16 16
  213 39 39
  216 24 24
  222 8 8
  227 35 35
  229 16 16
  236 12 12
  241 325 325
  242 16 16
  243 43 43
  244 16 16
  245 8 8
  246 8 8
  247 8 8
  251 8 8
  255 43 43
  257 20 20
  259 8 8
  260 8 8
  264 12 12
  266 8 8
  271 12 12
  275 16 16
  276 16 16
  277 31 31
  281 24 24
  283 8 8
  285 12 12
  293 47 47
  296 20 20
  301 8 8
  308 16 16
  310 12 12
  315 8 8
  324 235 235
  325 8 8
  328 8 8
  337 12 12
  338 8 8
  346 8 8
  352 71 71
  353 16 16
  354 8 8
  367 27 27
  368 24 24
  370 12 12
  371 71 71
  372 31 31
  374 24 24
  383 16 16
  384 145 145
  385 67 67
  386 24 24
  388 110 110
  390 63 63
  393 16 16
  396 999 999
  397 133 133
  398 153 153
  399 8 8
  400 35 35
  401 12 12
  402 35 35
  412 47 47
  413 16 16
  414 106 106
  416 47 47
  417 12 12
  422 16 16
  428 145 145
  429 55 55
  430 31 31
  431 16 16
  432 133 133
  433 12 12
  434 31 31
  435 8 8
  438 16 16
  440 8 8
  445 20 20
  447 20 20
  452 20 20
  453 16 16
  460 12 12
  462 27 27
  463 8 8
  464 8 8
  466 16 16
  467 27 27
  500 8 8
  512 8 8
  522 8 8
  524 8 8
  525 12 12
  539 8 8
  550 8 8
  555 772 772
  556 239 239
  557 118 118
  558 24 24
  560 12 12
  577 43 43
  578 16 16
  579 12 12
  581 8 8
  587 12 12
  589 8 8
  593 137 137
  594 12 12
  595 35 35
  597 8 8
  600 12 12
  608 8 8
  613 8 8
  623 8 8
//