ACCESSION: MSBNK-Eawag-EQ357803
RECORD_TITLE: Aspirin; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-01ot-0900000000-42f69c49b256900b7524
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0228 C4H3+ 1 51.0229 -1.89
  65.0383 C5H5+ 1 65.0386 -4.71
  76.0304 C6H4+ 1 76.0308 -4.49
  79.054 C6H7+ 1 79.0542 -2.36
  92.0255 C6H4O+ 1 92.0257 -2.24
  93.0333 C6H5O+ 1 93.0335 -2.27
  95.049 C6H7O+ 1 95.0491 -1.38
  105.0334 C7H5O+ 1 105.0335 -0.87
  105.0447 C6H5N2+ 1 105.0447 -0.71
  107.049 C7H7O+ 1 107.0491 -1.6
  111.0438 C6H7O2+ 1 111.0441 -2.57
  121.0282 C7H5O2+ 1 121.0284 -1.78
  121.0394 C6H5N2O+ 1 121.0396 -1.89
  133.0282 C8H5O2+ 1 133.0284 -1.85
  135.0438 C8H7O2+ 1 135.0441 -1.97
  149.0231 C8H5O3+ 1 149.0233 -1.75
  163.0386 C9H7O3+ 1 163.039 -2.21
  167.0337 C8H7O4+ 1 167.0339 -1.05
  181.0492 C9H9O4+ 1 181.0495 -1.85
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  51.0228 57954.4 1
  65.0383 241474.5 5
  76.0304 48574.8 1
  79.054 223579.8 4
  92.0255 53493.9 1
  93.0333 141026 2
  95.049 144209.5 3
  105.0334 84134.9 1
  105.0447 98015.4 2
  107.049 48531.3 1
  111.0438 59568.9 1
  121.0282 2340892.8 49
  121.0394 315086.9 6
  133.0282 2206326.8 46
  135.0438 1890252.1 39
  149.0231 47650352 999
  163.0386 30263834 634
  167.0337 108356.5 2
  181.0492 151755.1 3
//