MassBank Record: EQ357807

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Aspirin; LC-ESI-QFT; MS2; CE: 120; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: EQ357807
RECORD_TITLE: Aspirin; LC-ESI-QFT; MS2; CE: 120; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3578

CH$NAME: Aspirin CH$NAME: Acetyl salicilic acid CH$NAME: 2-acetyloxybenzoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H8O4 CH$EXACT_MASS: 180.04226 CH$SMILES: CC(=O)OC1=CC=CC=C1C(=O)O CH$IUPAC: InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) CH$LINK: CAS 11126-35-5 CH$LINK: CHEBI 15365 CH$LINK: KEGG C01405 CH$LINK: PUBCHEM CID:2244 CH$LINK: INCHIKEY BSYNRYMUTXBXSQ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2157 CH$LINK: COMPTOX DTXSID5020108
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 20.3 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 391.2827 MS$FOCUSED_ION: PRECURSOR_M/Z 181.0495 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-014i-9100000000-75f611f9e761b63033d9 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0151 C4H2+ 1 50.0151 -1.03 51.0229 C4H3+ 1 51.0229 -1.11 53.0021 C3HO+ 1 53.0022 -1.15 53.0385 C4H5+ 1 53.0386 -1.07 54.0463 C4H6+ 1 54.0464 -1.51 55.0178 C3H3O+ 1 55.0178 -1.11 62.0149 C5H2+ 1 62.0151 -2.77 63.0228 C5H3+ 1 63.0229 -1.53 64.0307 C5H4+ 1 64.0308 -1.43 65.0385 C5H5+ 1 65.0386 -1.79 67.0541 C5H7+ 1 67.0542 -1.59 67.9891 C3O2+ 1 67.9893 -2.36 68.997 C3HO2+ 1 68.9971 -1.68 77.0384 C6H5+ 1 77.0386 -2.42 79.0541 C6H7+ 1 79.0542 -1.98 80.0255 C5H4O+ 1 80.0257 -2.2 81.0333 C5H5O+ 1 81.0335 -1.99 91.0541 C7H7+ 1 91.0542 -1.5 92.0255 C6H4O+ 1 92.0257 -1.59 93.0334 C6H5O+ 1 93.0335 -1.09 94.0412 C6H6O+ 1 94.0413 -1.02 95.049 C6H7O+ 1 95.0491 -1.49 98.0361 C5H6O2+ 1 98.0362 -1.84 105.0333 C7H5O+ 1 105.0335 -1.34 105.0446 C6H5N2+ 1 105.0447 -1.28 109.0646 C7H9O+ 1 109.0648 -1.94 111.0439 C6H7O2+ 1 111.0441 -1.58 120.0205 C7H4O2+ 1 120.0206 -0.76 121.0282 C7H5O2+ 1 121.0284 -1.45 121.0395 C6H5N2O+ 1 121.0396 -1.48 133.0282 C8H5O2+ 1 133.0284 -1.62 135.0438 C8H7O2+ 1 135.0441 -1.75 138.0308 C7H6O3+ 1 138.0311 -2.21 149.0232 C8H5O3+ 1 149.0233 -1.08 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 50.0151 813285.9 44 51.0229 521378.8 28 53.0021 361917.8 19 53.0385 1347373.2 73 54.0463 121297.1 6 55.0178 146205.3 7 62.0149 47933.2 2 63.0228 798780.7 43 64.0307 876363.2 47 65.0385 18274184 999 67.0541 37436.4 2 67.9891 74116.2 4 68.997 41024.6 2 77.0384 3849456.8 210 79.0541 224603.4 12 80.0255 47456.2 2 81.0333 273767.8 14 91.0541 81879.2 4 92.0255 7273920 397 93.0334 384051.2 20 94.0412 115578.2 6 95.049 4787763 261 98.0361 29960.3 1 105.0333 501288.9 27 105.0446 3407981.2 186 109.0646 42184.6 2 111.0439 565622.8 30 120.0205 113212.4 6 121.0282 639197.1 34 121.0395 1144804.5 62 133.0282 136615.5 7 135.0438 161635 8 138.0308 67757.5 3 149.0232 151884.1 8 //