MassBank Record: AU104509

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Cefazolin; LC-ESI-QTOF; MS2; HILIC; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU104509
RECORD_TITLE: Cefazolin; LC-ESI-QTOF; MS2; HILIC; 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 1045

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: 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 30 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100 mm, 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$CHROMATOGRAPHY: RETENTION_TIME 5.679 min AC$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 704.5231 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$SPLASH: splash10-0zfr-0920000000-5b7df26ff6a0b0307868 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 119.0621 CH13NO3S+ 3 119.0611 8.91 124.0208 C6H6NS+ 5 124.0215 -5.91 124.0509 C5H6N3O+ 6 124.0505 2.69 126.0018 C5H4NOS+ 5 126.0008 7.9 128.0269 C4H6N3S+ 5 128.0277 -6.14 132.9885 C3H5N2S2+ 3 132.9889 -2.63 133.0861 C6H13O3+ 5 133.0859 1.71 139.0315 C6H7N2S+ 6 139.0324 -6.47 140.0148 C4H4N4S+ 7 140.0151 -2.26 141.0467 C3H11NO3S+ 6 141.0454 8.99 151.0315 C7H7N2S+ 7 151.0324 -6.35 152.014 C4H8O4S+ 10 152.0138 1.12 153.0476 C7H9N2S+ 6 153.0481 -3.53 154.0491 C5H6N4O2+ 8 154.0485 3.83 156.0111 C6H6NO2S+ 9 156.0114 -1.91 157.0169 C2H3N7S+ 8 157.0165 2.41 158.0222 C7H2N4O+ 11 158.0223 -0.59 161.0822 C8H9N4+ 7 161.0822 0.13 162.0669 C2H14N2O4S+ 9 162.0669 0.36 162.0899 C8H10N4+ 7 162.09 -0.47 166.0435 C7H8N3S+ 10 166.0433 0.75 167.0279 CH13NO4S2+ 8 167.0281 -0.9 168.0111 C7H6NO2S+ 11 168.0114 -1.41 178.044 C2H14N2O3S2+ 11 178.044 0.05 179.0266 H11N4O3S2+ 12 179.0267 -0.33 181.044 C2H15NO4S2+ 12 181.0437 1.55 189.0763 CH13N6O3S+ 10 189.0764 -0.58 193.0539 H13N6O2S2+ 13 193.0536 1.37 195.07 C8H11N4S+ 12 195.0699 0.3 197.0385 CH9N8S2+ 14 197.0386 -0.59 206.0384 C9H8N3OS+ 15 206.0383 0.68 207.022 C9H7N2O2S+ 16 207.0223 -1.31 208.0552 C11H12O2S+ 12 208.0553 -0.04 210.0334 C8H8N3O2S+ 16 210.0332 1.27 221.0502 C3H15N3O4S2+ 17 221.0498 1.45 223.0621 C6H13N3O4S+ 15 223.0621 -0.35 252.0435 C10H10N3O3S+ 15 252.0437 -0.99 295.0603 C10H11N6O3S+ 11 295.0608 -1.65 296.0588 C12H8N8S+ 11 296.0587 0.37 323.056 C11H11N6O4S+ 11 323.0557 0.81 PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 119.0621 352 69 124.0208 1548 303 124.0509 580 113 126.0018 388 76 128.0269 632 124 132.9885 1728 339 133.0861 336 65 139.0315 1492 292 140.0148 604 118 141.0467 524 102 151.0315 844 165 152.014 748 146 153.0476 3228 633 154.0491 316 62 156.0111 5088 999 157.0169 696 136 158.0222 320 62 161.0822 388 76 162.0669 380 74 162.0899 428 84 166.0435 2804 550 167.0279 424 83 168.0111 424 83 178.044 1364 267 179.0266 640 125 181.044 352 69 189.0763 316 62 193.0539 372 73 195.07 348 68 197.0385 444 87 206.0384 768 150 207.022 392 76 208.0552 436 85 210.0334 472 92 221.0502 368 72 223.0621 680 133 252.0435 1804 354 295.0603 2000 392 296.0588 420 82 323.056 588 115 //