MassBank Record: AU103405

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Oxolinic acid; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU103405
RECORD_TITLE: Oxolinic acid; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2015.09.22
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1034

CH$NAME: Oxolinic acid CH$NAME: 5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C13H11NO5 CH$EXACT_MASS: 261.0637225 CH$SMILES: CCn1cc(c(=O)c2c1cc3c(c2)OCO3)C(=O)O CH$IUPAC: InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17) CH$LINK: CAS 14698-29-4 CH$LINK: CHEBI 138856 CH$LINK: KEGG C11342 CH$LINK: PUBCHEM CID:4628 CH$LINK: INCHIKEY KYGZCKSPAKDVKC-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4467 CH$LINK: COMPTOX DTXSID1021089
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$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$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 5.9 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$FOCUSED_ION: BASE_PEAK 262.0706 MS$FOCUSED_ION: PRECURSOR_M/Z 262.071 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 2.0.2
PK$SPLASH: splash10-03di-0920000000-8df3687ee0c2e91f987f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 118.0644 C8H8N+ 2 118.0651 -5.79 121.0283 C7H5O2+ 1 121.0284 -0.58 130.0284 C8H4NO+ 2 130.0287 -2.75 130.065 C9H8N+ 2 130.0651 -0.63 132.0449 C8H6NO+ 2 132.0444 3.62 133.0281 C8H5O2+ 1 133.0284 -2.58 142.0663 C10H8N+ 3 142.0651 8.16 146.0593 C9H8NO+ 2 146.06 -5.16 148.0384 C8H6NO2+ 2 148.0393 -5.95 158.0237 C9H4NO2+ 2 158.0237 0.25 158.0595 C10H8NO+ 2 158.06 -3.44 159.0304 C9H5NO2+ 2 159.0315 -7.09 159.0649 C7H11O4+ 2 159.0652 -1.51 160.039 C9H6NO2+ 2 160.0393 -2.04 161.0427 C8[13]CH6NO2+ 1 161.0432 -3.4 172.0387 C10H6NO2+ 2 172.0393 -3.32 173.0459 C10H7NO2+ 2 173.0471 -7.39 176.0342 C9H6NO3+ 1 176.0342 -0.11 176.0698 C10H10NO2+ 2 176.0706 -4.33 186.0181 C10H4NO3+ 1 186.0186 -2.6 187.0257 C10H5NO3+ 1 187.0264 -3.94 187.0606 C8H11O5+ 2 187.0601 2.46 188.0332 C10H6NO3+ 1 188.0342 -5.54 214.0142 C11H4NO4+ 1 214.0135 3.36 215.0205 C11H5NO4+ 1 215.0213 -3.91 216.0285 C11H6NO4+ 1 216.0291 -3.14 216.0667 C12H10NO3+ 1 216.0655 5.36 229.037 C12H7NO4+ 1 229.037 0.28 233.0313 C11H7NO5+ 1 233.0319 -2.5 234.0401 C11H8NO5+ 1 234.0397 1.66 244.0604 C13H10NO4+ 1 244.0604 -0.2 262.0707 C13H12NO5+ 1 262.071 -1.27 PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 118.0644 480 48 121.0283 488 49 130.0284 652 65 130.065 2952 297 132.0449 384 38 133.0281 1584 159 142.0663 324 32 146.0593 444 44 148.0384 1712 172 158.0237 1680 169 158.0595 1228 123 159.0304 440 44 159.0649 384 38 160.039 9904 999 161.0427 824 83 172.0387 3632 366 173.0459 2232 225 176.0342 388 39 176.0698 308 31 186.0181 1756 177 187.0257 1024 103 187.0606 604 60 188.0332 1568 158 214.0142 2520 254 215.0205 1356 136 216.0285 1272 128 216.0667 304 30 229.037 352 35 233.0313 924 93 234.0401 1656 167 244.0604 468 47 262.0707 604 60 //