ACCESSION: MSBNK-Eawag-EQ357851
RECORD_TITLE: Aspirin; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$SPLASH: splash10-000i-1900000000-bc50013edb10656e0aa4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0138 C2H3O2- 1 59.0139 -0.22
  93.0345 C6H5O- 1 93.0346 -0.63
  107.0502 C7H7O- 1 107.0502 0.01
  121.0295 C7H5O2- 1 121.0295 0.31
  135.9913 C5N2O3- 1 135.9914 -1.18
  137.0243 C7H5O3- 1 137.0244 -0.57
  138.0277 C2H6N2O5- 1 138.0282 -3.4
  151.0397 C8H7O3- 1 151.0401 -2.37
  179.035 C9H7O4- 1 179.035 0.15
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  59.0138 107853.4 91
  93.0345 115315.2 98
  107.0502 11836.8 10
  121.0295 5403.3 4
  135.9913 1596.2 1
  137.0243 1172072.2 999
  138.0277 9251.6 7
  151.0397 1490.3 1
  179.035 9538.3 8
//