ACCESSION: MSBNK-Eawag-EQ369603
RECORD_TITLE: Salicylic acid; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-00di-0900000000-79094eef5dfa59aa3723
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 0.06
  65.0386 C5H5+ 1 65.0386 -0.1
  67.0543 C5H7+ 1 67.0542 0.5
  69.0335 C4H5O+ 1 69.0335 0.42
  79.0543 C6H7+ 1 79.0542 0.93
  83.0492 C5H7O+ 1 83.0491 0.59
  91.0543 C7H7+ 1 91.0542 0.37
  93.0336 C6H5O+ 1 93.0335 1.06
  95.0492 C6H7O+ 1 95.0491 0.83
  111.0441 C6H7O2+ 1 111.0441 0.67
  121.0285 C7H5O2+ 1 121.0284 0.7
  122.0476 C6H6N2O+ 1 122.0475 1.36
  139.0391 C7H7O3+ 1 139.039 1
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  55.0542 2111.5 2
  65.0386 9473 10
  67.0543 1817.6 1
  69.0335 12708.2 13
  79.0543 3740 4
  83.0492 8915.2 9
  91.0543 1865.4 2
  93.0336 6474.1 7
  95.0492 4123.6 4
  111.0441 7002.5 7
  121.0285 922984.6 999
  122.0476 2626.9 2
  139.0391 48831.7 52
//