MassBank Record: AU104511

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Cefazolin; LC-ESI-QTOF; MS2; HILIC; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU104511
RECORD_TITLE: Cefazolin; LC-ESI-QTOF; MS2; HILIC; CE: 50 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 50 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Water 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$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water with 0.01% formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 455.038 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$SPLASH: splash10-0q39-0900000000-954fd46832095870b5b3 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 118.0533 CH12NO3S+ 3 118.0532 0.66 119.0615 CH13NO3S+ 3 119.0611 3.31 120.0683 C7H8N2+ 3 120.0682 0.7 122.0065 H10O3S2+ 4 122.0066 -1.11 123.012 C3H7O3S+ 6 123.011 8.04 124.0217 C6H6NS+ 5 124.0215 1.57 126.001 C5H4NOS+ 4 126.0008 1.62 126.0371 C6H8NS+ 5 126.0372 -0.62 127.0205 C4H5N3S+ 4 127.0199 5.17 128.027 C4H6N3S+ 5 128.0277 -5.6 132.9883 C3H5N2S2+ 3 132.9889 -4.26 133.0638 C7H7N3+ 5 133.0634 2.6 134.0708 C7H8N3+ 4 134.0713 -3.76 134.9843 H9NOS3+ 3 134.9841 1.49 135.0561 CH13NO4S+ 5 135.056 0.83 136.0207 C7H6NS+ 7 136.0215 -5.89 137.0177 H11NO3S2+ 5 137.0175 1.29 139.0088 C6H5NOS+ 6 139.0086 1.42 139.0329 H13NO3S2+ 6 139.0331 -2.02 140.0173 H12O4S2+ 7 140.0172 1.25 140.0382 C3H10NO3S+ 6 140.0376 4.16 141.0274 C3H11NOS2+ 7 141.0277 -2.11 141.0485 H15NO3S2+ 6 141.0488 -2.14 145.0624 H11N5O2S+ 7 145.0628 -2.92 151.0324 C7H7N2S+ 6 151.0324 -0.04 152.0163 C7H6NOS+ 8 152.0165 -1.24 153.0475 C7H9N2S+ 6 153.0481 -4.21 154.0131 C6H4NO4+ 10 154.0135 -2.37 156.0115 C6H6NO2S+ 9 156.0114 1.04 157.0166 C2H3N7S+ 8 157.0165 0.51 158.0248 C4H14S3+ 9 158.0252 -2.5 161.0822 C8H9N4+ 7 161.0822 0.19 162.0915 C10H12NO+ 5 162.0913 1.09 163.0329 C2H13NO3S2+ 9 163.0331 -1.59 164.0266 C12H4O+ 9 164.0257 5.91 166.0436 C7H8N3S+ 9 166.0433 1.62 167.0279 CH13NO4S2+ 8 167.0281 -0.84 168.0113 C7H6NO2S+ 11 168.0114 -0.25 178.0432 C8H8N3S+ 11 178.0433 -0.57 179.0263 C6H5N5S+ 13 179.026 1.82 195.0215 H11N4O4S2+ 16 195.0216 -0.53 197.039 CH9N8S2+ 13 197.0386 2.15 210.036 C5H12N3O2S2+ 17 210.0365 -2.77 PK$NUM_PEAK: 43 PK$PEAK: m/z int. rel.int. 118.0533 312 60 119.0615 1232 240 120.0683 1136 221 122.0065 904 176 123.012 308 60 124.0217 2836 552 126.001 420 81 126.0371 324 63 127.0205 776 151 128.027 1532 298 132.9883 4776 931 133.0638 380 74 134.0708 796 155 134.9843 476 92 135.0561 304 59 136.0207 440 85 137.0177 392 76 139.0088 356 69 139.0329 4068 793 140.0173 496 96 140.0382 332 64 141.0274 312 60 141.0485 600 116 145.0624 332 64 151.0324 2040 397 152.0163 560 109 153.0475 2040 397 154.0131 352 68 156.0115 5124 999 157.0166 736 143 158.0248 376 73 161.0822 672 131 162.0915 312 60 163.0329 316 61 164.0266 520 101 166.0436 1728 336 167.0279 420 81 168.0113 380 74 178.0432 892 173 179.0263 412 80 195.0215 376 73 197.039 308 60 210.036 388 75 //