ACCESSION: MSBNK-Athens_Univ-AU105004
RECORD_TITLE: Cefoperazone; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 4.301 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$FOCUSED_ION: BASE_PEAK 663.1825
MS$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$SPLASH: splash10-0006-0910000000-0e610f972faf92469db6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  143.0829 CH13N5OS+ 7 143.0835 -4.39
  148.0405 C2H12O5S+ 8 148.04 3.24
  156.0141 C2H6NO7+ 10 156.0139 1.33
  290.1161 C17H14N4O+ 42 290.1162 -0.37
  360.0674 C19H12N4O2S+ 52 360.0675 -0.54
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  143.0829 5180 999
  148.0405 1524 293
  156.0141 444 85
  290.1161 936 180
  360.0674 524 101
//