MassBank Record: AU104601

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Cefalexin; LC-ESI-QTOF; MS2; CE: Ramp 22.6-33.8 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU104601
RECORD_TITLE: Cefalexin; LC-ESI-QTOF; MS2; CE: Ramp 22.6-33.8 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 1046

CH$NAME: Cefalexin CH$NAME: (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C16H17N3O4S CH$EXACT_MASS: 347.094 CH$SMILES: CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)N)SC1)C(=O)O CH$IUPAC: InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1 CH$LINK: CAS 15686-71-2 CH$LINK: KEGG C06895 CH$LINK: PUBCHEM CID:27447 CH$LINK: INCHIKEY ZAIPMKNFIOOWCQ-UEKVPHQBSA-N CH$LINK: CHEMSPIDER 25541 CH$LINK: COMPTOX DTXSID9022780
AC$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 22.6-33.8 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$CHROMATOGRAPHY: RETENTION_TIME 4.2 min AC$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 102.1289 MS$FOCUSED_ION: PRECURSOR_M/Z 348.1013 MS$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: splash10-0ab9-0900000000-e1976a2fc84f1a3ef783 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 60.0543 CH6N3+ 1 60.0556 -21.71 68.0489 C4H6N+ 1 68.0495 -8.61 106.0663 C7H8N+ 3 106.0651 11.17 114.0015 C4H4NOS+ 4 114.0008 5.69 118.039 C6H4N3+ 5 118.04 -8.33 118.0653 C8H8N+ 5 118.0651 1.82 121.0117 CH3N3O4+ 4 121.0118 -1.21 134.059 H12N3O3S+ 5 134.0594 -2.75 140.0169 C6H6NOS+ 5 140.0165 2.78 140.035 C6H6NO3+ 4 140.0342 5.36 146.0596 CH12N3O3S+ 5 146.0594 1.31 150.0378 C8H8NS+ 5 150.0372 3.75 158.0278 C6H8NO2S+ 4 158.027 4.77 159.0305 CH9N3O4S+ 5 159.0308 -1.94 160.0232 C9H6NS+ 5 160.0215 10.46 162.0383 C9H8NS+ 5 162.0372 6.5 164.0536 C9H10NS+ 5 164.0528 4.29 174.0556 C10H8NO2+ 5 174.055 3.48 175.0587 C5H9N3O4+ 6 175.0588 -0.27 178.0316 C9H8NOS+ 7 178.0321 -2.98 186.0477 C15H6+ 7 186.0464 7.14 190.0312 C10H8NOS+ 7 190.0321 -4.85 191.0408 C10H9NOS+ 7 191.0399 4.63 192.0481 C10H10NOS+ 7 192.0478 1.76 193.0521 C13H7NO+ 6 193.0522 -0.55 242.0668 C13H10N2O3+ 9 242.0686 -7.57 257.0884 C15H15NOS+ 8 257.0869 5.77 303.0782 C15H15N2O3S+ 3 303.0798 -5.34 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 60.0543 456 27 68.0489 1116 66 106.0663 1952 116 114.0015 952 56 118.039 412 24 118.0653 1364 81 121.0117 352 21 134.059 412 24 140.0169 1128 67 140.035 828 49 146.0596 1080 64 150.0378 1004 59 158.0278 16744 999 159.0305 1124 67 160.0232 796 47 162.0383 376 22 164.0536 1000 59 174.0556 9404 561 175.0587 1568 93 178.0316 1080 64 186.0477 740 44 190.0312 384 22 191.0408 1112 66 192.0481 3216 191 193.0521 432 25 242.0668 316 18 257.0884 336 20 303.0782 308 18 //