ACCESSION: MSBNK-Eawag-EQ369608
RECORD_TITLE: Salicylic acid; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-014i-9000000000-38a1383fd22f1277e48e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.97
51.023 C4H3+ 1 51.0229 1.44
53.0022 C3HO+ 1 53.0022 1.11
53.0386 C4H5+ 1 53.0386 0.63
53.9975 C2NO+ 1 53.9974 0.37
55.0179 C3H3O+ 1 55.0178 0.71
55.0542 C4H7+ 1 55.0542 0.24
63.023 C5H3+ 1 63.0229 0.85
64.0308 C5H4+ 1 64.0308 1.23
65.0386 C5H5+ 1 65.0386 0.67
66.0339 C4H4N+ 1 66.0338 0.98
67.0543 C5H7+ 1 67.0542 0.94
68.9971 C3HO2+ 1 68.9971 -0.66
69.0336 C4H5O+ 1 69.0335 1.72
74.0152 C6H2+ 1 74.0151 1.47
75.0229 C6H3+ 1 75.0229 0.05
77.0386 C6H5+ 1 77.0386 0.43
79.0543 C6H7+ 1 79.0542 0.55
83.0492 C5H7O+ 1 83.0491 0.95
91.0543 C7H7+ 1 91.0542 0.59
92.0257 C6H4O+ 1 92.0257 0.26
93.0338 C6H5O+ 1 93.0335 3.21
93.0449 C5H5N2+ 1 93.0447 1.56
95.0491 C6H7O+ 1 95.0491 -0.33
105.0449 C6H5N2+ 1 105.0447 1.38
111.0441 C6H7O2+ 1 111.0441 0.58
121.0285 C7H5O2+ 1 121.0284 0.94
121.0396 C6H5N2O+ 1 121.0396 0.09
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
50.0151 1444.6 8
51.023 4318.5 25
53.0022 17791.4 105
53.0386 2391.9 14
53.9975 3476.1 20
55.0179 1244 7
55.0542 1842.9 10
63.023 1448.9 8
64.0308 303 1
65.0386 168455 999
66.0339 1658.3 9
67.0543 1376.3 8
68.9971 368.5 2
69.0336 415.3 2
74.0152 383 2
75.0229 528.1 3
77.0386 1611.8 9
79.0543 1874.6 11
83.0492 1144.7 6
91.0543 1792.8 10
92.0257 1109.3 6
93.0338 1460.5 8
93.0449 1178 6
95.0491 4089.3 24
105.0449 1583.1 9
111.0441 2111.3 12
121.0285 2124.6 12
121.0396 4233.9 25
//
