MassBank Record: AU104505

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Cefazolin; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU104505
RECORD_TITLE: Cefazolin; LC-ESI-QTOF; MS2; CE: 50 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 50 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$CHROMATOGRAPHY: RETENTION_TIME 4.039 min AC$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 455.0422 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$SPLASH: splash10-0l1r-0900000000-18addd569fa36108660e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 119.0619 CH13NO3S+ 3 119.0611 6.79 120.0695 CH14NO3S+ 3 120.0689 5.17 122.0067 H10O3S2+ 4 122.0066 0.55 124.0224 H12O3S2+ 6 124.0222 1.5 125.0263 C9H3N+ 5 125.026 2.33 126.0378 H14O3S2+ 5 126.0379 -0.39 127.0211 C6H7OS+ 4 127.0212 -0.58 128.0287 C6H8OS+ 5 128.029 -2.93 132.057 C9H8O+ 4 132.057 0.02 132.9898 C3H5N2S2+ 4 132.9889 6.96 133.0651 C9H9O+ 5 133.0648 2.52 134.0741 C4H12N3S+ 5 134.0746 -4.43 134.9864 C2H3N2O3S+ 4 134.9859 3.57 139.0338 H5N5O4+ 5 139.0336 1.33 140.0378 C3H10NO3S+ 5 140.0376 1.51 141.0483 C6H9N2S+ 5 141.0481 1.15 151.0342 CH5N5O4+ 6 151.0336 4.2 152.018 C2H8N4S2+ 8 152.0185 -2.99 153.0499 CH7N5O4+ 6 153.0493 4.13 156.0131 CH8N4OS2+ 8 156.0134 -2.1 157.0229 C3H3N5O3+ 9 157.023 -0.79 161.0834 C10H11NO+ 8 161.0835 -0.45 162.0891 H14N6O2S+ 6 162.0893 -1.36 166.0452 C9H10OS+ 9 166.0447 3.14 168.0149 C4H10NO2S2+ 10 168.0147 0.88 178.0458 C5H12N3S2+ 10 178.0467 -5.16 180.0595 C8H10N3S+ 10 180.059 2.6 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 119.0619 1108 311 120.0695 964 271 122.0067 500 140 124.0224 1672 470 125.0263 344 96 126.0378 336 94 127.0211 696 195 128.0287 868 244 132.057 368 103 132.9898 3548 999 133.0651 332 93 134.0741 448 126 134.9864 628 176 139.0338 2480 698 140.0378 348 97 141.0483 600 168 151.0342 1560 439 152.018 412 116 153.0499 1232 346 156.0131 3432 966 157.0229 312 87 161.0834 540 152 162.0891 468 131 166.0452 952 268 168.0149 364 102 178.0458 936 263 180.0595 340 95 //