ACCESSION: MSBNK-Waters-WA001730
RECORD_TITLE: Ceftriaxone; 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$NAME: Ceftriaxone
CH$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 60 V

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

PK$SPLASH: splash10-00ou-0931110000-fbb6822c4d56896168ca
PK$NUM_PEAK: 192
PK$PEAK: m/z int. rel.int.
  101 31 31
  106 27 27
  107 141 141
  108 35 35
  109 51 51
  112 490 490
  114 98 98
  116 27 27
  123 24 24
  124 31 31
  125 968 968
  126 705 705
  127 106 106
  133 141 141
  138 24 24
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  140 411 411
  141 294 294
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  151 35 35
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  155 27 27
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  163 31 31
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  166 43 43
  167 999 999
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  169 106 106
  173 16 16
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  214 20 20
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  594 67 67
  595 43 43
  596 8 8
  618 12 12
  629 8 8
//