MassBank Record: AU104510

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Cefazolin; LC-ESI-QTOF; MS2; HILIC; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU104510
RECORD_TITLE: Cefazolin; LC-ESI-QTOF; MS2; HILIC; CE: 40 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 40 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, 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$CHROMATOGRAPHY: RETENTION_TIME 5.629 min AC$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 455.0379 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$SPLASH: splash10-0pvi-0900000000-b94a879dd843bd0e95ef PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 119.0601 C7H7N2+ 3 119.0604 -1.96 120.0681 C7H8N2+ 3 120.0682 -0.59 122.0057 C6H4NS+ 4 122.0059 -1.73 123.0142 H11O3S2+ 4 123.0144 -1.36 124.022 H12O3S2+ 5 124.0222 -1.75 124.0509 C5H6N3O+ 6 124.0505 2.65 126.0019 H6N4S2+ 5 126.0028 -7.19 126.0154 CH8N3S2+ 5 126.0154 0.01 126.0361 C6H8NS+ 6 126.0372 -8.63 127.0196 C4H5N3S+ 5 127.0199 -2.14 128.0266 C9H4O+ 5 128.0257 7.18 130.0199 C4H6N2OS+ 4 130.0195 2.64 132.0551 C7H6N3+ 4 132.0556 -3.62 132.9884 C3H5N2S2+ 3 132.9889 -3.34 133.0635 C7H7N3+ 5 133.0634 0.74 134.0708 C7H8N3+ 4 134.0713 -3.61 134.9841 H9NOS3+ 3 134.9841 0.51 137.0152 C3H7NO3S+ 7 137.0141 7.73 139.0088 C6H5NOS+ 6 139.0086 1.44 139.0323 C6H7N2S+ 5 139.0324 -1.15 140.0166 C6H6NOS+ 7 140.0165 1.27 140.032 C2H2N7O+ 6 140.0315 2.97 140.0427 C3H12N2S2+ 6 140.0436 -6.43 141.0479 C6H9N2S+ 5 141.0481 -1.55 144.0109 C5H6NO2S+ 8 144.0114 -3.51 146.073 C10H10O+ 6 146.0726 2.51 147.0773 C5H11N2O3+ 7 147.0764 5.78 149.0165 C7H5N2S+ 7 149.0168 -2.19 149.0796 C4H11N3O3+ 6 149.0795 0.4 151.0322 C7H7N2S+ 7 151.0324 -1.75 152.0165 C7H6NOS+ 8 152.0165 0.07 152.0358 C2H8N4O2S+ 8 152.0362 -3.19 153.0477 C7H9N2S+ 7 153.0481 -2.82 154.0084 C7H6O2S+ 9 154.0083 0.87 154.0485 C5H6N4O2+ 8 154.0485 -0.18 155.0454 C6H7N2O3+ 9 155.0451 1.9 156.0108 C6H6NO2S+ 8 156.0114 -3.51 157.017 C4H13S3+ 8 157.0174 -2.64 157.0315 C7H9O2S+ 9 157.0318 -1.65 158.0265 C6H8NO2S+ 9 158.027 -3.27 161.0819 C8H9N4+ 8 161.0822 -1.93 162.0659 C8H8N3O+ 9 162.0662 -1.49 162.0863 C3H10N6O2+ 5 162.086 1.74 163.0321 H3N8O3+ 9 163.0323 -1.27 164.0281 CH12N2O3S2+ 9 164.0284 -1.86 166.0429 C7H8N3S+ 9 166.0433 -2.78 167.0277 CH13NO4S2+ 8 167.0281 -2.05 167.0471 C2H9N5O2S+ 10 167.0471 -0.18 168.0124 H6N7S2+ 10 168.0121 2.07 169.0409 C4H11NO4S+ 11 169.0403 3.4 178.0429 H12N5O2S2+ 11 178.0427 1.43 179.0277 C8H7N2OS+ 11 179.0274 1.83 179.0486 C5H11N2O3S+ 12 179.0485 0.84 180.0582 H14N5O2S2+ 9 180.0583 -0.65 181.0429 H5N8O4+ 11 181.0428 0.4 182.0396 C9H10O2S+ 11 182.0396 0.02 185.0393 C2H11N5OS2+ 10 185.04 -3.51 189.0771 C9H9N4O+ 11 189.0771 -0.03 192.0246 C3H8N6S2+ 15 192.0246 -0.27 193.007 CH5N8S2+ 12 193.0073 -1.71 193.0551 C2H15N3O3S2+ 13 193.0549 0.6 194.0389 C2H14N2O4S2+ 15 194.039 -0.48 195.0228 CH7N8S2+ 14 195.023 -0.74 195.0719 C10H13NOS+ 11 195.0712 3.35 196.0541 C8H10N3OS+ 11 196.0539 1.15 197.0373 H13N4O4S2+ 15 197.0373 0.3 206.0395 C11H10O2S+ 14 206.0396 -0.7 208.0514 C6H12N2O4S+ 14 208.0512 0.72 210.0326 H12N5O4S2+ 15 210.0325 0.37 252.0434 C10H10N3O3S+ 14 252.0437 -1.45 PK$NUM_PEAK: 70 PK$PEAK: m/z int. rel.int. 119.0601 1476 162 120.0681 1024 112 122.0057 628 68 123.0142 336 36 124.022 3944 433 124.0509 628 68 126.0019 512 56 126.0154 592 65 126.0361 464 50 127.0196 460 50 128.0266 1180 129 130.0199 364 39 132.0551 340 37 132.9884 4932 541 133.0635 512 56 134.0708 772 84 134.9841 584 64 137.0152 488 53 139.0088 316 34 139.0323 4964 545 140.0166 768 84 140.032 476 52 140.0427 376 41 141.0479 1112 122 144.0109 332 36 146.073 340 37 147.0773 444 48 149.0165 384 42 149.0796 420 46 151.0322 2776 304 152.0165 868 95 152.0358 464 50 153.0477 4872 535 154.0084 308 33 154.0485 364 39 155.0454 348 38 156.0108 9096 999 157.017 1300 142 157.0315 632 69 158.0265 632 69 161.0819 1020 112 162.0659 352 38 162.0863 608 66 163.0321 556 61 164.0281 392 43 166.0429 3944 433 167.0277 592 65 167.0471 360 39 168.0124 468 51 169.0409 308 33 178.0429 2768 304 179.0277 812 89 179.0486 320 35 180.0582 788 86 181.0429 396 43 182.0396 304 33 185.0393 320 35 189.0771 456 50 192.0246 592 65 193.007 400 43 193.0551 572 62 194.0389 380 41 195.0228 484 53 195.0719 316 34 196.0541 360 39 197.0373 540 59 206.0395 628 68 208.0514 332 36 210.0326 504 55 252.0434 1156 126 //