ACCESSION: MSBNK-Eawag-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
//