MassBank Record: AU105101

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Ceftiofur; LC-ESI-QTOF; MS2; CE: Ramp 26.1-39.2 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU105101
RECORD_TITLE: Ceftiofur; LC-ESI-QTOF; MS2; CE: Ramp 26.1-39.2 eV; R=35000; [M+H]+
DATE: 2015.07.05
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1051

CH$NAME: Ceftiofur CH$NAME: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(furan-2-carbonylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C19H17N5O7S3 CH$EXACT_MASS: 523.029 CH$SMILES: CO/N=C(/c1csc(n1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CSC(=O)c4ccco4)C(=O)O CH$IUPAC: InChI=1S/C19H17N5O7S3/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28)/b23-11-/t12-,16-/m1/s1 CH$LINK: CAS 80370-57-6 CH$LINK: PUBCHEM CID:6328657 CH$LINK: INCHIKEY ZBHXIWJRIFEVQY-IHMPYVIRSA-N CH$LINK: CHEMSPIDER 4886668 CH$LINK: COMPTOX DTXSID7046702
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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 26.1-39.2 eV AC$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 5.5 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B 90:10 methanol:water with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 102.1287 MS$FOCUSED_ION: PRECURSOR_M/Z 524.0363 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.8.1
PK$SPLASH: splash10-0403-0790000000-30fbbe814039d05b57ba PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 112.0401 C5H6NO2+ 5 112.0393 6.92 125.0042 C4H3N3S+ 8 125.0042 0.24 126.0119 C4H4N3S+ 9 126.012 -1.46 127.0204 C4H5N3S+ 10 127.0199 4.02 139.0313 C6H7N2S+ 10 139.0324 -8.1 140.0172 H4N4O5+ 12 140.0176 -2.93 140.9998 C4H3N3OS+ 9 140.9991 4.72 144.0227 C4H6N3OS+ 9 144.0226 0.56 152.016 C7H6NOS+ 15 152.0165 -3.36 156.023 C5H6N3OS+ 13 156.0226 2.38 166.0312 H12N3O3S2+ 19 166.0315 -1.32 167.0278 CH13NO4S2+ 18 167.0281 -1.27 168.0116 C7H6NO2S+ 19 168.0114 1.16 171.9889 C6H6NOS2+ 18 171.9885 1.85 174.0336 C13H4N+ 17 174.0338 -1.53 179.0004 C11HNO2+ 21 179.0002 1.06 181.0177 C6H5N4OS+ 22 181.0179 -0.87 182.0246 C5H10O5S+ 21 182.0243 1.4 183.0334 C6H7N4OS+ 22 183.0335 -0.54 197.0503 C9H11NO2S+ 24 197.0505 -0.92 199.9946 C6H6N3OS2+ 25 199.9947 -0.45 201.0453 C8H11NO3S+ 25 201.0454 -0.82 202.0277 C12H2N4+ 26 202.0274 1.5 208.9939 C6H9O4S2+ 27 208.9937 1.11 209.0136 CH11N3O5S2+ 29 209.0135 0.56 210.0207 C7H6N4O2S+ 29 210.0206 0.3 211.0207 C5H11N2O3S2+ 33 211.0206 0.71 211.9941 C6H2N3O6+ 27 211.9938 1.22 213.0474 C4H13N4O2S2+ 28 213.0474 0.03 225.0454 C10H11NO3S+ 31 225.0454 0.15 225.9949 C4H8N3O4S2+ 35 225.9951 -0.86 226.0023 C6H12NO2S3+ 32 226.0025 -0.83 227.0062 CH13N3O4S3+ 32 227.0063 -0.22 241.0403 C10H11NO4S+ 35 241.0403 -0.04 242.0423 C3H18N2O4S3+ 35 242.0423 -0.01 243.0406 C6H13NO7S+ 33 243.0407 -0.39 244.0671 C7H18NO4S2+ 30 244.0672 -0.4 253.992 C7H2N4O7+ 39 253.9918 0.87 257.0185 C4H9N4O7S+ 39 257.0186 -0.45 258.0239 C8H10N4O2S2+ 40 258.024 -0.19 259.0138 C15H3N2O3+ 41 259.0138 0.01 277.0228 C13H11NO2S2+ 44 277.0226 0.75 278.0256 C14H6N4OS+ 44 278.0257 -0.16 284.0051 C11H2N5O5+ 42 284.005 0.12 285.0122 C11H11NO4S2+ 41 285.0124 -0.6 286.012 C15H2N4O3+ 43 286.0121 -0.56 293.0397 C11H11N5OS2+ 42 293.04 -1 324.0592 C14H16N2O3S2+ 37 324.0597 -1.5 368.0487 C13H14N5O4S2+ 30 368.0482 1.43 524.0387 C19H18N5O7S3+ 1 524.0363 4.58 526.0429 C18H18N6O7S3+ 3 526.0394 6.78 PK$NUM_PEAK: 51 PK$PEAK: m/z int. rel.int. 112.0401 320 53 125.0042 1200 202 126.0119 3192 538 127.0204 668 112 139.0313 512 86 140.0172 708 119 140.9998 608 102 144.0227 616 103 152.016 356 60 156.023 3064 517 166.0312 1676 282 167.0278 3368 568 168.0116 312 52 171.9889 448 75 174.0336 488 82 179.0004 332 56 181.0177 576 97 182.0246 648 109 183.0334 520 87 197.0503 2812 474 199.9946 432 72 201.0453 452 76 202.0277 492 83 208.9939 316 53 209.0136 1644 277 210.0207 4136 697 211.0207 2296 387 211.9941 540 91 213.0474 464 78 225.0454 432 72 225.9949 376 63 226.0023 656 110 227.0062 1828 308 241.0403 5920 999 242.0423 888 149 243.0406 360 60 244.0671 360 60 253.992 332 56 257.0185 1352 228 258.0239 468 78 259.0138 320 53 277.0228 628 105 278.0256 308 51 284.0051 1008 170 285.0122 2604 439 286.012 396 66 293.0397 480 80 324.0592 1132 191 368.0487 392 66 524.0387 640 107 526.0429 364 61 //