MassBank Record: AU104502

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Cefazolin; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU104502
RECORD_TITLE: Cefazolin; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 4.066 min AC$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 344.2313 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$SPLASH: splash10-0aba-0943000000-da64d40a841f7fe440fe PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 124.0223 H12O3S2+ 6 124.0222 0.83 124.0514 C7H8O2+ 5 124.0519 -3.79 126.0391 CH2N8+ 6 126.0397 -4.82 128.0296 C6H8OS+ 5 128.029 4.39 132.9892 C3H5N2S2+ 4 132.9889 2.8 139.033 H13NO3S2+ 6 139.0331 -0.92 140.0452 C5H6N3O2+ 5 140.0455 -1.51 141.0489 H15NO3S2+ 6 141.0488 0.78 151.0336 CH5N5O4+ 5 151.0336 -0.12 152.017 CH12O4S2+ 8 152.0172 -0.95 153.0501 CH7N5O4+ 6 153.0493 5.41 154.052 C2H10N4O2S+ 6 154.0519 0.64 156.0124 C6H6NO2S+ 8 156.0114 6.27 157.0179 C5[13]CH6NO2S+ 1 157.0153 16.42 162.0692 C5H12N3OS+ 8 162.0696 -2.37 162.0892 H14N6O2S+ 6 162.0893 -1.14 163.0332 C2H13NO3S2+ 8 163.0331 0.33 166.0447 C9H10OS+ 10 166.0447 -0.09 167.0297 C2H9N5S2+ 8 167.0294 1.93 168.0128 C2H8N4OS2+ 10 168.0134 -3.61 168.0537 H8N8OS+ 10 168.0536 0.28 178.0447 C10H10OS+ 11 178.0447 0.25 179.0268 H11N4O3S2+ 13 179.0267 0.23 180.0595 C8H10N3S+ 10 180.059 2.63 184.0183 C14H2N+ 13 184.0182 0.65 190.0871 C4H12N7S+ 6 190.0869 0.61 195.0242 C3H9N5OS2+ 14 195.0243 -0.58 195.0715 C10H13NOS+ 10 195.0712 1.48 206.0399 C11H10O2S+ 15 206.0396 1.58 208.0573 C6H14N3OS2+ 12 208.0573 0.11 221.0467 C6H11N3O4S+ 17 221.0465 1.1 223.0667 C4H13N7S2+ 13 223.0668 -0.63 239.0601 C9H11N4O2S+ 15 239.0597 1.48 252.0467 C13H8N4S+ 15 252.0464 1.1 295.0632 C13H9N7S+ 11 295.0635 -1 296.0654 C12[13]CH9N7S+ 1 296.0674 -6.67 323.0588 C8H15N6O4S2+ 9 323.0591 -0.88 325.0567 C8H15N6O4S[34]S+ 1 325.0554 4.02 PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 124.0223 460 46 124.0514 332 33 126.0391 308 31 128.0296 456 46 132.9892 1812 184 139.033 592 60 140.0452 348 35 141.0489 340 34 151.0336 456 46 152.017 948 96 153.0501 3028 308 154.052 320 32 156.0124 9792 999 157.0179 780 79 162.0692 416 42 162.0892 408 41 163.0332 384 39 166.0447 1700 173 167.0297 320 32 168.0128 448 45 168.0537 328 33 178.0447 1480 150 179.0268 420 42 180.0595 516 52 184.0183 344 35 190.0871 344 35 195.0242 424 43 195.0715 448 45 206.0399 1340 136 208.0573 328 33 221.0467 304 31 223.0667 1056 107 239.0601 336 34 252.0467 2220 226 295.0632 8132 829 296.0654 1072 109 323.0588 8784 896 325.0567 536 54 //