ACCESSION: MSBNK-Athens_Univ-AU105003
RECORD_TITLE: Cefoperazone; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2016.02.21
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1050

CH$NAME: Cefoperazone
CH$NAME: AC1OFCHV
CH$NAME: (6R,7R)-7-[[(2S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₅H₂₇N₉O₈S₂
CH$EXACT_MASS: 645.1424008
CH$SMILES: O=C2N1/C(=C(\CS[C@@H]1[C@@H]2NC(=O)[C@H](c3ccc(O)cc3)NC(=O)N4C(=O)C(=O)N(CC)CC4)CSc5nnnn5C)C(=O)O
CH$IUPAC: InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41)/t15-,16+,22+/m0/s1
CH$LINK: CAS 62893-19-0
CH$LINK: PUBCHEM CID:7048632
CH$LINK: INCHIKEY GCFBRXLSHGKWDP-WJONJSRFSA-N
CH$LINK: CHEMSPIDER 5408849

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.340 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 663.183
MS$FOCUSED_ION: PRECURSOR_M/Z 646.1497
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-0006-0931000000-c651a21d88edeba7acea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  143.0827 H17NO5S+ 7 143.0822 3.29
  144.0882 C4H10N5O+ 9 144.088 1.68
  148.0391 C8H6NO2+ 10 148.0393 -1.22
  156.0126 H4N4O6+ 11 156.0125 0.24
  158.0276 H14O5S2+ 12 158.0277 -0.86
  186.0891 C2H14N6O2S+ 15 186.0893 -1.24
  290.1168 C3H16N9O7+ 39 290.1167 0.18
  345.1208 C3H23N9O6S2+ 47 345.1207 0.27
  360.0702 C15H12N4O7+ 53 360.0701 0.28
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  143.0827 4012 999
  144.0882 340 84
  148.0391 396 98
  156.0126 520 129
  158.0276 448 111
  186.0891 760 189
  290.1168 2612 650
  345.1208 300 74
  360.0702 548 136
//