MassBank Record: AU104504

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Cefazolin; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU104504
RECORD_TITLE: Cefazolin; LC-ESI-QTOF; MS2; CE: 40 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 40 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 455.0419 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$SPLASH: splash10-0q2i-0900000000-bbd7d226d641cfe51521 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 119.0619 CH13NO3S+ 3 119.0611 7.08 120.0697 CH14NO3S+ 3 120.0689 7.11 124.0223 H12O3S2+ 6 124.0222 0.5 127.0224 CH9N3S2+ 6 127.0232 -6.65 128.0289 C6H8OS+ 4 128.029 -1.27 132.9897 C3H5N2S2+ 4 132.9889 5.92 134.0731 C9H10O+ 5 134.0726 3.78 139.0337 H5N5O4+ 5 139.0336 0.37 140.0385 C3H10NO3S+ 6 140.0376 6.74 141.0491 H7N5O4+ 5 141.0493 -1.19 151.0335 CH5N5O4+ 6 151.0336 -0.45 152.0187 C2N8O+ 8 152.019 -1.54 152.0338 C7H6NO3+ 10 152.0342 -2.64 153.0495 CH7N5O4+ 6 153.0493 1.3 154.0539 C4H12NO3S+ 6 154.0532 4.32 156.0125 CH8N4OS2+ 8 156.0134 -5.62 157.0208 CH9N4OS2+ 8 157.0212 -2.55 157.0322 H9N6S2+ 9 157.0325 -1.41 158.0283 CH10N4OS2+ 9 158.0291 -5.02 161.0837 C10H11NO+ 7 161.0835 1.3 162.0924 C5H14N4S+ 5 162.0934 -5.99 163.032 H11N4O2S2+ 10 163.0318 1.27 166.0451 C9H10OS+ 9 166.0447 2.22 167.0319 C6H5N3O3+ 10 167.0325 -3.83 168.0122 H6N7S2+ 9 168.0121 1.01 178.0447 C10H10OS+ 11 178.0447 0.06 179.029 C3H9N5S2+ 11 179.0294 -2.16 180.0602 C2H8N6O4+ 9 180.0602 0.4 182.0408 C2H10N6S2+ 10 182.0403 2.75 193.0556 C10H11NOS+ 13 193.0556 -0.01 195.0251 C5H11N2O2S2+ 15 195.0256 -2.93 197.0416 C5H5N6O3+ 13 197.0418 -1.09 208.0577 C6H6N7O2+ 12 208.0577 -0.44 210.0354 C3H10N6OS2+ 16 210.0352 1.18 252.0447 C12H12O4S+ 16 252.0451 -1.62 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 119.0619 1088 209 120.0697 1000 192 124.0223 2312 445 127.0224 380 73 128.0289 880 169 132.9897 2440 469 134.0731 332 63 139.0337 2632 506 140.0385 404 77 141.0491 632 121 151.0335 1896 365 152.0187 492 94 152.0338 372 71 153.0495 2932 564 154.0539 320 61 156.0125 5188 999 157.0208 672 129 157.0322 576 110 158.0283 540 103 161.0837 748 144 162.0924 520 100 163.032 364 70 166.0451 2540 489 167.0319 312 60 168.0122 392 75 178.0447 1324 254 179.029 456 87 180.0602 720 138 182.0408 380 73 193.0556 356 68 195.0251 532 102 197.0416 336 64 208.0577 484 93 210.0354 324 62 252.0447 596 114 //