MassBank Record: EQ357856

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Aspirin; LC-ESI-QFT; MS2; CE: 90; R=35000; [M-H]-
Mass Spectrum
Chemical Structure
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ACCESSION: EQ357856
RECORD_TITLE: Aspirin; LC-ESI-QFT; MS2; CE: 90; R=35000; [M-H]-
DATE: 2015.08.26
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (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$CHROMATOGRAPHY: RETENTION_TIME 5.5 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 137.0242 MS$FOCUSED_ION: PRECURSOR_M/Z 179.035 MS$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: splash10-0006-9000000000-cd4e1f8fe0a2bbc869f9 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 59.0138 C2H3O2- 1 59.0139 -0.22 65.0397 C5H5- 1 65.0397 -0.06 75.0241 C6H3- 1 75.024 0.75 93.0345 C6H5O- 1 93.0346 -0.63 94.0379 CH6N2O3- 1 94.0384 -4.9 137.0243 C7H5O3- 1 137.0244 -1.15 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 59.0138 166862.9 249 65.0397 36544.8 54 75.0241 2111.7 3 93.0345 668602.2 999 94.0379 5816.1 8 137.0243 5867.5 8 //