MassBank Record: AU104501

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Cefazolin; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU104501
RECORD_TITLE: Cefazolin; LC-ESI-QTOF; MS2; CE: 10 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 1045

CH$NAME: Cefazolin CH$NAME: cefazolin CH$NAME: (6R,7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H14N8O4S3 CH$EXACT_MASS: 454.0300139 CH$SMILES: Cc1nnc(s1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)Cn4cnnn4)SC2)C(=O)O CH$IUPAC: InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1 CH$LINK: CAS 25953-19-9 CH$LINK: CHEBI 474053 CH$LINK: KEGG C06880 CH$LINK: PUBCHEM CID:33255 CH$LINK: INCHIKEY MLYYVTUWGNIJIB-BXKDBHETSA-N CH$LINK: CHEMSPIDER 30723 CH$LINK: COMPTOX DTXSID2022753
AC$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 10 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$CHROMATOGRAPHY: RETENTION_TIME 4.046 min AC$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 344.2315 MS$FOCUSED_ION: PRECURSOR_M/Z 455.0373 MS$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$SPLASH: splash10-05fr-0109500000-d35195620e6ac4356773 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 132.9887 C3H5N2S2+ 3 132.9889 -1.42 156.0125 CH8N4OS2+ 8 156.0134 -6.02 157.0179 C4H5N4OS+ 10 157.0179 0.22 158.0077 C3H2N4O4+ 10 158.0071 4.05 178.0453 C10H10OS+ 10 178.0447 3.29 295.0627 C12H13N3O4S+ 12 295.0621 1.87 323.0587 C14H9N7OS+ 9 323.0584 0.89 324.0605 C13[13]CH9N7OS+ 1 324.0623 -5.4 455.041 C14H15N8O4S3+ 1 455.0373 8.14 456.0445 C13[13]CH15N8O4S3+ 1 456.0412 7.35 457.0369 C14H15N8O4S2[34]S+ 1 457.0336 7.06 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 132.9887 820 34 156.0125 2700 115 157.0179 308 13 158.0077 312 13 178.0453 336 14 295.0627 1744 74 323.0587 23452 999 324.0605 3888 165 455.041 11876 505 456.0445 2552 108 457.0369 1872 79 //