ACCESSION: MSBNK-Eawag-EQ369606
RECORD_TITLE: Salicylic acid; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-01b9-9700000000-e00d66b41e77653cb63f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 0.07
  53.0022 C3HO+ 1 53.0022 0.55
  53.0386 C4H5+ 1 53.0386 0.82
  55.0179 C3H3O+ 1 55.0178 0.71
  55.0543 C4H7+ 1 55.0542 0.79
  65.0386 C5H5+ 1 65.0386 0.67
  66.0339 C4H4N+ 1 66.0338 0.52
  67.0543 C5H7+ 1 67.0542 0.8
  68.9972 C3HO2+ 1 68.9971 1.08
  69.0335 C4H5O+ 1 69.0335 0.42
  71.0127 C3H3O2+ 1 71.0128 -0.22
  77.0386 C6H5+ 1 77.0386 0.56
  79.0179 C5H3O+ 1 79.0178 0.49
  79.0543 C6H7+ 1 79.0542 0.8
  83.0491 C5H7O+ 1 83.0491 0.11
  91.0544 C7H7+ 1 91.0542 1.68
  92.0496 C6H6N+ 1 92.0495 0.92
  93.0336 C6H5O+ 1 93.0335 1.17
  93.0449 C5H5N2+ 1 93.0447 1.67
  95.0492 C6H7O+ 1 95.0491 0.51
  97.0285 C5H5O2+ 1 97.0284 1.28
  98.0363 C5H6O2+ 1 98.0362 1.11
  105.0449 C6H5N2+ 1 105.0447 1.29
  111.0442 C6H7O2+ 1 111.0441 0.85
  121.0285 C7H5O2+ 1 121.0284 1.03
  121.0397 C6H5N2O+ 1 121.0396 0.83
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  51.0229 687 1
  53.0022 2387.9 6
  53.0386 2274.7 6
  55.0179 4134.3 11
  55.0543 6320.9 18
  65.0386 345231.2 999
  66.0339 514.2 1
  67.0543 5461.6 15
  68.9972 1283.7 3
  69.0335 6870.5 19
  71.0127 492.6 1
  77.0386 729.3 2
  79.0179 617 1
  79.0543 4773.3 13
  83.0491 4418.3 12
  91.0544 5586.9 16
  92.0496 652.7 1
  93.0336 33496.6 96
  93.0449 5673.9 16
  95.0492 7347.9 21
  97.0285 1218 3
  98.0363 4375.2 12
  105.0449 3005.4 8
  111.0442 42242 122
  121.0285 222503.2 643
  121.0397 104931.8 303
//