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MassBank Record: WA001738

Cefotaxime; LC-ESI-Q; MS; POS; 15 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: WA001738
RECORD_TITLE: Cefotaxime; 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: 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 15 V

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

PK$SPLASH: splash10-0a4i-0000900000-51798fd1dcbf7cd240c7
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  113 8 8
  122 47 47
  124 8 8
  149 8 8
  158 12 12
  176 8 8
  194 12 12
  224 8 8
  232 8 8
  241 27 27
  249 12 12
  263 8 8
  266 8 8
  267 8 8
  273 8 8
  300 16 16
  362 8 8
  396 71 71
  397 16 16
  414 8 8
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  447 16 16
  453 8 8
  456 999 999
  457 208 208
  458 133 133
  459 16 16
  466 12 12
  467 16 16
  478 8 8
  494 274 274
  495 24 24
  496 78 78
  520 8 8
  532 78 78
  533 12 12
  534 12 12
  577 12 12
  608 8 8
//

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