ACCESSION: MSBNK-Eawag-EQ357806
RECORD_TITLE: Aspirin; 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 3578
CH$NAME: Aspirin
CH$NAME: Acetyl salicilic acid
CH$NAME: 2-acetyloxybenzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H8O4
CH$EXACT_MASS: 180.04226
CH$SMILES: CC(=O)OC1=CC=CC=C1C(=O)O
CH$IUPAC: InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
CH$LINK: CAS
11126-35-5
CH$LINK: CHEBI
15365
CH$LINK: KEGG
C01405
CH$LINK: PUBCHEM
CID:2244
CH$LINK: INCHIKEY
BSYNRYMUTXBXSQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2157
CH$LINK: COMPTOX
DTXSID5020108
AC$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$CHROMATOGRAPHY: RETENTION_TIME 20.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 391.2827
MS$FOCUSED_ION: PRECURSOR_M/Z 181.0495
MS$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: splash10-01ba-9700000000-ec436cb71e803899f611
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -2.03
51.0228 C4H3+ 1 51.0229 -2.68
53.0021 C3HO+ 1 53.0022 -1.72
53.0385 C4H5+ 1 53.0386 -1.26
55.0178 C3H3O+ 1 55.0178 -1.47
63.0228 C5H3+ 1 63.0229 -2.17
64.0306 C5H4+ 1 64.0308 -2.37
65.0384 C5H5+ 1 65.0386 -1.95
67.0541 C5H7+ 1 67.0542 -1.89
68.9969 C3HO2+ 1 68.9971 -2.26
77.0384 C6H5+ 1 77.0386 -2.55
79.0541 C6H7+ 1 79.0542 -2.23
80.0255 C5H4O+ 1 80.0257 -2.08
81.0333 C5H5O+ 1 81.0335 -2.11
91.054 C7H7+ 1 91.0542 -2.27
92.0255 C6H4O+ 1 92.0257 -1.59
93.0334 C6H5O+ 1 93.0335 -1.3
94.0412 C6H6O+ 1 94.0413 -1.66
95.049 C6H7O+ 1 95.0491 -1.8
98.0361 C5H6O2+ 1 98.0362 -1.84
105.0333 C7H5O+ 1 105.0335 -1.44
105.0446 C6H5N2+ 1 105.0447 -1.47
106.0415 C7H6O+ 1 106.0413 1.83
107.049 C7H7O+ 1 107.0491 -1.51
108.0204 C6H4O2+ 1 108.0206 -1.3
109.0646 C7H9O+ 1 109.0648 -1.94
110.036 C6H6O2+ 1 110.0362 -1.73
111.0439 C6H7O2+ 1 111.0441 -1.67
120.0204 C7H4O2+ 1 120.0206 -1.51
121.0282 C7H5O2+ 1 121.0284 -1.45
121.0394 C6H5N2O+ 1 121.0396 -1.73
122.0365 C7H6O2+ 1 122.0362 1.88
133.0282 C8H5O2+ 1 133.0284 -1.62
135.0438 C8H7O2+ 1 135.0441 -1.97
138.0309 C7H6O3+ 1 138.0311 -1.42
149.0231 C8H5O3+ 1 149.0233 -1.28
163.0387 C9H7O3+ 1 163.039 -1.78
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
50.015 208801.9 12
51.0228 108197.6 6
53.0021 131255.7 7
53.0385 1737717.9 103
55.0178 241651.8 14
63.0228 114501.7 6
64.0306 96117.3 5
65.0384 16778914 999
67.0541 43624 2
68.9969 65442.7 3
77.0384 3677426.2 218
79.0541 1267804.9 75
80.0255 155673.7 9
81.0333 234434.6 13
91.054 100268.2 5
92.0255 4132527.2 246
93.0334 2055767.2 122
94.0412 134249.5 7
95.049 6246858.5 371
98.0361 110674.1 6
105.0333 1860692.9 110
105.0446 4225308 251
106.0415 43516.8 2
107.049 135247.2 8
108.0204 17988.9 1
109.0646 30925.8 1
110.036 34189.9 2
111.0439 1979614.6 117
120.0204 505513.2 30
121.0282 6329803 376
121.0394 5208605.5 310
122.0365 34282.2 2
133.0282 1951288 116
135.0438 2556734.8 152
138.0309 219331.2 13
149.0231 4217150 251
163.0387 1219534.2 72
//
