ACCESSION: MSBNK-Eawag-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
//