MassBank Record: EQ357804

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Aspirin; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: EQ357804
RECORD_TITLE: Aspirin; LC-ESI-QFT; MS2; CE: 60; 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 60 (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: splash10-01ot-0900000000-4860d5cbeeb9c31311ec PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0149 C4H2+ 1 50.0151 -3.43 51.0228 C4H3+ 1 51.0229 -2.87 53.0385 C4H5+ 1 53.0386 -1.63 55.0177 C3H3O+ 1 55.0178 -2.2 65.0384 C5H5+ 1 65.0386 -2.25 77.0383 C6H5+ 1 77.0386 -3.2 79.054 C6H7+ 1 79.0542 -2.36 80.0254 C5H4O+ 1 80.0257 -3.33 81.0334 C5H5O+ 1 81.0335 -0.88 91.0541 C7H7+ 1 91.0542 -1.94 92.0254 C6H4O+ 1 92.0257 -2.78 93.0333 C6H5O+ 1 93.0335 -1.52 94.0411 C6H6O+ 1 94.0413 -2.3 95.049 C6H7O+ 1 95.0491 -1.91 98.0361 C5H6O2+ 1 98.0362 -1.54 105.0333 C7H5O+ 1 105.0335 -1.82 105.0445 C6H5N2+ 1 105.0447 -1.85 107.0489 C7H7O+ 1 107.0491 -2.07 111.0439 C6H7O2+ 1 111.0441 -1.85 120.0203 C7H4O2+ 1 120.0206 -1.92 121.0282 C7H5O2+ 1 121.0284 -1.78 121.0394 C6H5N2O+ 1 121.0396 -2.06 133.0282 C8H5O2+ 1 133.0284 -1.85 135.0438 C8H7O2+ 1 135.0441 -2.12 138.0308 C7H6O3+ 1 138.0311 -2.58 149.0231 C8H5O3+ 1 149.0233 -1.75 163.0386 C9H7O3+ 1 163.039 -2.21 167.0337 C8H7O4+ 1 167.0339 -1.05 181.0491 C9H9O4+ 1 181.0495 -2.18 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 50.0149 49377.4 1 51.0228 53422.1 1 53.0385 454244.5 13 55.0177 57881 1 65.0384 1997532 58 77.0383 825848.2 24 79.054 1153465.5 33 80.0254 96202.8 2 81.0334 58626.8 1 91.0541 44573.8 1 92.0254 394779.8 11 93.0333 1129287.8 32 94.0411 56357.2 1 95.049 1654496.5 48 98.0361 72487.3 2 105.0333 707899.4 20 105.0445 1119356.4 32 107.0489 207437.4 6 111.0439 587441.8 17 120.0203 166384 4 121.0282 9695889 282 121.0394 2506571.2 73 133.0282 5824675 169 135.0438 6124332 178 138.0308 78621.8 2 149.0231 34285448 999 163.0386 18191732 530 167.0337 69049.3 2 181.0491 120675.9 3 //