ACCESSION: MSBNK-Eawag-EQ369604
RECORD_TITLE: Salicylic acid; 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 3696

CH$NAME: Salicylic acid
CH$NAME: 2-hydroxybenzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₆O₃
CH$EXACT_MASS: 138.03169
CH$SMILES: C1=CC=C(C(=C1)C(=O)O)O
CH$IUPAC: InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)
CH$LINK: CAS 8052-31-1
CH$LINK: CHEBI 16914
CH$LINK: KEGG C00805
CH$LINK: PUBCHEM CID:338
CH$LINK: INCHIKEY YGSDEFSMJLZEOE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 331
CH$LINK: COMPTOX DTXSID7026368

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 6.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 391.2837
MS$FOCUSED_ION: PRECURSOR_M/Z 139.039
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$SPLASH: splash10-00di-1900000000-333f3c35ef30a1009fde
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.44
  55.0179 C3H3O+ 1 55.0178 0.34
  55.0543 C4H7+ 1 55.0542 0.97
  65.0386 C5H5+ 1 65.0386 0.67
  67.0543 C5H7+ 1 67.0542 0.5
  69.0335 C4H5O+ 1 69.0335 0.42
  79.0542 C6H7+ 1 79.0542 0.3
  83.0492 C5H7O+ 1 83.0491 0.47
  91.0542 C7H7+ 1 91.0542 0.15
  93.0336 C6H5O+ 1 93.0335 1.17
  93.0448 C5H5N2+ 1 93.0447 0.6
  95.0492 C6H7O+ 1 95.0491 0.72
  98.0362 C5H6O2+ 1 98.0362 0.2
  105.0449 C6H5N2+ 1 105.0447 1.48
  111.0442 C6H7O2+ 1 111.0441 0.85
  121.0285 C7H5O2+ 1 121.0284 0.78
  121.0397 C6H5N2O+ 1 121.0396 0.34
  122.0475 C6H6N2O+ 1 122.0475 0.54
  139.0391 C7H7O3+ 1 139.039 0.72
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  53.0386 1865.1 2
  55.0179 3145.4 3
  55.0543 4526.1 5
  65.0386 65888.5 79
  67.0543 3914.5 4
  69.0335 14356 17
  79.0542 4738.8 5
  83.0492 8101 9
  91.0542 3247.9 3
  93.0336 27396.6 33
  93.0448 3001.5 3
  95.0492 4837.1 5
  98.0362 3377.9 4
  105.0449 1588.3 1
  111.0442 23870.1 28
  121.0285 823786.4 999
  121.0397 75185 91
  122.0475 2339.7 2
  139.0391 9301.5 11
//