ACCESSION: MSBNK-Eawag-EQ369605
RECORD_TITLE: Salicylic acid; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-00di-3900000000-1650d1f6c5415fb2e6c3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -0.72
53.0022 C3HO+ 1 53.0022 1.11
53.0386 C4H5+ 1 53.0386 1.38
55.0179 C3H3O+ 1 55.0178 0.71
55.0543 C4H7+ 1 55.0542 1.15
57.0335 C3H5O+ 1 57.0335 0.86
59.0491 C3H7O+ 1 59.0491 -0.02
65.0386 C5H5+ 1 65.0386 0.67
67.0543 C5H7+ 1 67.0542 0.8
68.9972 C3HO2+ 1 68.9971 1.08
69.0335 C4H5O+ 1 69.0335 0.42
71.0492 C4H7O+ 1 71.0491 0.83
79.0542 C6H7+ 1 79.0542 0.3
83.0492 C5H7O+ 1 83.0491 0.47
91.0543 C7H7+ 1 91.0542 1.24
92.0495 C6H6N+ 1 92.0495 0.59
93.0336 C6H5O+ 1 93.0335 0.95
93.0448 C5H5N2+ 1 93.0447 1.24
95.0492 C6H7O+ 1 95.0491 0.41
95.0605 C5H7N2+ 1 95.0604 1.74
97.0286 C5H5O2+ 1 97.0284 1.59
98.0363 C5H6O2+ 1 98.0362 0.71
105.0448 C6H5N2+ 1 105.0447 0.62
111.0441 C6H7O2+ 1 111.0441 0.58
121.0285 C7H5O2+ 1 121.0284 0.61
121.0397 C6H5N2O+ 1 121.0396 0.42
122.0475 C6H6N2O+ 1 122.0475 0.54
139.0392 C7H7O3+ 1 139.039 1.43
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
51.0229 587 1
53.0022 1318 2
53.0386 2189.7 4
55.0179 4175.7 8
55.0543 7183.3 14
57.0335 691.5 1
59.0491 529.4 1
65.0386 191245 379
67.0543 3468.3 6
68.9972 746.1 1
69.0335 8710 17
71.0492 629.4 1
79.0542 5135 10
83.0492 6889.2 13
91.0543 3994.6 7
92.0495 704.6 1
93.0336 37767.9 74
93.0448 5441.2 10
95.0492 4510.5 8
95.0605 774.6 1
97.0286 704.5 1
98.0363 5221.7 10
105.0448 2445.7 4
111.0441 40274.5 79
121.0285 503758.1 999
121.0397 119351.4 236
122.0475 1395.9 2
139.0392 1593.9 3
//
