ACCESSION: MSBNK-Waters-WA001734
RECORD_TITLE: Cefotaxime; LC-ESI-Q; MS; POS; 75 V, 90 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 75 V, 90 V

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

PK$SPLASH: splash10-004i-0900000000-53d43fd0f6443c1d226d
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
  100 59 59
  101 24 24
  102 20 20
  104 16 16
  105 8 8
  106 16 16
  107 55 55
  108 8 8
  109 8 8
  110 8 8
  111 8 8
  112 149 149
  113 20 20
  114 47 47
  116 16 16
  119 8 8
  120 16 16
  122 20 20
  123 12 12
  124 63 63
  125 999 999
  126 462 462
  127 133 133
  128 35 35
  129 16 16
  130 8 8
  131 8 8
  134 8 8
  137 12 12
  138 20 20
  139 55 55
  140 78 78
  141 172 172
  142 20 20
  144 59 59
  145 24 24
  150 12 12
  151 20 20
  152 24 24
  153 39 39
  154 8 8
  155 8 8
  156 71 71
  157 16 16
  158 8 8
  162 8 8
  166 86 86
  167 114 114
  168 24 24
  169 8 8
  170 12 12
  178 8 8
  179 12 12
  180 12 12
  181 20 20
  182 39 39
  183 47 47
  184 16 16
  193 16 16
  194 12 12
  195 8 8
  197 43 43
  199 8 8
  200 24 24
  201 8 8
  207 8 8
  208 8 8
  209 12 12
  211 31 31
  212 8 8
  220 12 12
  225 8 8
  226 12 12
  227 27 27
  243 8 8
  245 8 8
  246 12 12
  247 8 8
  251 8 8
  260 8 8
  390 16 16
  392 8 8
  428 8 8
  434 12 12
  472 43 43
  474 16 16
  494 39 39
  495 8 8
  532 31 31
  534 8 8
//