MassBank Record: AU105002

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Cefoperazone; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU105002
RECORD_TITLE: Cefoperazone; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$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 4.276 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$FOCUSED_ION: BASE_PEAK 663.1826 MS$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: splash10-000x-0944070000-ef218e88325b09e93d4c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 143.0829 CH13N5OS+ 7 143.0835 -4.63 186.0892 C2H14N6O2S+ 15 186.0893 -0.65 290.1169 C11H20N3O4S+ 40 290.1169 0.07 318.1142 C15H18N4O2S+ 46 318.1145 -0.82 345.0549 C10H19NO8S2+ 50 345.0547 0.74 360.0703 C15H12N4O7+ 53 360.0701 0.66 375.1344 C15H19N8O2S+ 49 375.1346 -0.56 530.1429 C25H20N7O7+ 18 530.1419 1.85 531.1385 C25H23N8O2S2+ 19 531.138 1.03 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 143.0829 2136 999 186.0892 1104 516 290.1169 1452 679 318.1142 692 323 345.0549 324 151 360.0703 352 164 375.1344 340 159 530.1429 1960 916 531.1385 604 282 //