ACCESSION: MSBNK-Waters-WA001735
RECORD_TITLE: Cefotaxime; LC-ESI-Q; MS; POS; 60 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Cefotaxime
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₁₇N₅O₇S₂
CH$EXACT_MASS: 455.05694
CH$SMILES: CON=C(c(c3)nc(N)s3)C(=O)NC([H])(C(=O)1)C([H])(S2)N(C(C(O)=O)=C(COC(C)=O)C2)1
CH$IUPAC: InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9+/t10-,14-/m1/s1
CH$LINK: CAS 63527-52-6
CH$LINK: INCHIKEY GPRBEKHLDVQUJE-VINNURBNSA-N
CH$LINK: COMPTOX DTXSID6022761

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 10.780 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$SPLASH: splash10-004i-0920000000-c979236160b970ccd796
PK$NUM_PEAK: 167
PK$PEAK: m/z int. rel.int.
  100 59 59
  102 47 47
  103 16 16
  105 16 16
  107 114 114
  108 27 27
  109 16 16
  111 31 31
  112 388 388
  113 16 16
  114 67 67
  115 24 24
  116 47 47
  121 20 20
  122 24 24
  124 82 82
  125 999 999
  126 960 960
  127 176 176
  128 47 47
  134 16 16
  138 51 51
  139 137 137
  140 270 270
  141 298 298
  142 43 43
  143 31 31
  144 141 141
  145 16 16
  146 16 16
  147 16 16
  149 20 20
  151 43 43
  152 74 74
  153 16 16
  154 31 31
  155 16 16
  156 302 302
  157 43 43
  158 51 51
  163 16 16
  165 39 39
  166 149 149
  167 595 595
  168 74 74
  169 43 43
  170 24 24
  171 12 12
  176 12 12
  178 12 12
  179 27 27
  180 31 31
  181 71 71
  182 98 98
  183 106 106
  184 43 43
  185 16 16
  190 12 12
  192 16 16
  193 12 12
  197 125 125
  198 16 16
  199 12 12
  200 59 59
  201 24 24
  202 27 27
  204 12 12
  205 20 20
  208 20 20
  209 110 110
  210 51 51
  211 188 188
  212 55 55
  213 47 47
  215 16 16
  216 24 24
  217 16 16
  218 24 24
  219 8 8
  221 16 16
  222 16 16
  223 12 12
  224 20 20
  225 16 16
  226 35 35
  227 110 110
  228 20 20
  230 24 24
  231 12 12
  232 27 27
  234 16 16
  235 12 12
  237 8 8
  241 31 31
  242 20 20
  244 20 20
  245 24 24
  246 31 31
  247 16 16
  248 24 24
  249 27 27
  250 12 12
  253 16 16
  254 20 20
  257 55 55
  258 20 20
  259 16 16
  260 16 16
  262 12 12
  263 12 12
  264 12 12
  265 12 12
  268 8 8
  271 8 8
  274 20 20
  275 12 12
  276 27 27
  277 59 59
  278 27 27
  279 12 12
  281 8 8
  285 59 59
  286 12 12
  293 24 24
  294 8 8
  295 12 12
  299 8 8
  303 12 12
  308 8 8
  309 8 8
  322 12 12
  324 35 35
  325 8 8
  337 8 8
  339 8 8
  346 12 12
  353 8 8
  356 8 8
  367 12 12
  374 8 8
  377 12 12
  385 8 8
  390 55 55
  393 8 8
  400 8 8
  402 8 8
  428 12 12
  431 8 8
  434 27 27
  456 55 55
  457 8 8
  458 8 8
  472 82 82
  474 12 12
  478 8 8
  491 8 8
  494 121 121
  495 20 20
  496 16 16
  510 8 8
  516 12 12
  532 82 82
  533 12 12
  534 20 20
  535 12 12
  539 8 8
  558 8 8
//