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MassBank Record: MSBNK-Athens_Univ-AU105008

Cefoperazone; LC-ESI-QTOF; MS2; HILIC; MS2; CE: 30 eV; R=35000; [M+H]+

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

ACCESSION: MSBNK-Athens_Univ-AU105008
RECORD_TITLE: Cefoperazone; LC-ESI-QTOF; MS2; HILIC; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2016.02.25
AUTHORS: Nikiforos Alygizakis, 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$LINK: CAS 62893-20-3
CH$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$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.729 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 368.4265
MS$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$SPLASH: splash10-002f-0930000000-6c815b2e3453e1a1efdd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  133.0844 C4H11N3O2+ 6 133.0846 -1.04
  143.0819 H17NO5S+ 8 143.0822 -1.78
  177.1125 CH17N6O2S+ 13 177.1128 -1.86
  199.1244 CH27O6S2+ 18 199.1244 0.1
  227.1269 C3H17N9OS+ 25 227.1271 -0.98
  290.1142 C7H16N9O2S+ 42 290.1142 -0.01
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  133.0844 780 815
  143.0819 956 999
  177.1125 648 677
  199.1244 312 326
  227.1269 344 359
  290.1142 620 647
//

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