ACCESSION: MSBNK-Eawag-EQ369607
RECORD_TITLE: Salicylic acid; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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 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$SPLASH: splash10-014i-9100000000-37a9d14bd1eea4079faa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.43
  51.023 C4H3+ 1 51.0229 0.85
  53.0022 C3HO+ 1 53.0022 0.92
  53.0386 C4H5+ 1 53.0386 0.82
  53.9975 C2NO+ 1 53.9974 0.55
  55.0179 C3H3O+ 1 55.0178 0.16
  55.0543 C4H7+ 1 55.0542 0.79
  65.0386 C5H5+ 1 65.0386 0.51
  66.0339 C4H4N+ 1 66.0338 0.82
  67.0543 C5H7+ 1 67.0542 0.94
  68.9971 C3HO2+ 1 68.9971 -0.08
  69.0335 C4H5O+ 1 69.0335 0.13
  77.0386 C6H5+ 1 77.0386 0.3
  79.0543 C6H7+ 1 79.0542 0.67
  83.0492 C5H7O+ 1 83.0491 0.71
  91.0543 C7H7+ 1 91.0542 0.48
  92.0496 C6H6N+ 1 92.0495 1.46
  93.0336 C6H5O+ 1 93.0335 0.85
  93.0447 C5H5N2+ 1 93.0447 -0.26
  95.0492 C6H7O+ 1 95.0491 0.72
  98.0364 C5H6O2+ 1 98.0362 1.83
  105.0449 C6H5N2+ 1 105.0447 1.77
  111.0441 C6H7O2+ 1 111.0441 0.67
  121.0285 C7H5O2+ 1 121.0284 0.94
  121.0397 C6H5N2O+ 1 121.0396 0.75
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  50.0151 467.6 1
  51.023 1838.8 5
  53.0022 11078.8 30
  53.0386 3825.3 10
  53.9975 1961.2 5
  55.0179 2195.1 6
  55.0543 2783.2 7
  65.0386 358645.9 999
  66.0339 1213.4 3
  67.0543 3202.9 8
  68.9971 665.5 1
  69.0335 1985.3 5
  77.0386 1945.2 5
  79.0543 3331.1 9
  83.0492 2273.7 6
  91.0543 3297.9 9
  92.0496 441.4 1
  93.0336 8493.8 23
  93.0447 3308.5 9
  95.0492 6681 18
  98.0364 1419.9 3
  105.0449 2882.7 8
  111.0441 12277.8 34
  121.0285 26411.8 73
  121.0397 26815.3 74
//