ACCESSION: MSBNK-Eawag-EQ357808
RECORD_TITLE: Aspirin; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 20.3 min
AC$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: splash10-02tc-9000000000-15b9abe0f191aedd9620
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.83
51.0229 C4H3+ 1 51.0229 -0.72
53.0021 C3HO+ 1 53.0022 -0.96
53.0385 C4H5+ 1 53.0386 -1.07
54.0463 C4H6+ 1 54.0464 -1.33
55.0177 C3H3O+ 1 55.0178 -2.38
61.0071 C5H+ 1 61.0073 -2.24
62.015 C5H2+ 1 62.0151 -1.8
63.0228 C5H3+ 1 63.0229 -1.37
64.0307 C5H4+ 1 64.0308 -1.43
65.0385 C5H5+ 1 65.0386 -1.64
66.0099 C4H2O+ 1 66.01 -1.61
66.0463 C5H6+ 1 66.0464 -1.54
67.0541 C5H7+ 1 67.0542 -1.44
67.9891 C3O2+ 1 67.9893 -2.07
68.9969 C3HO2+ 1 68.9971 -2.84
74.0149 C6H2+ 1 74.0151 -2.45
75.0228 C6H3+ 1 75.0229 -1.95
77.0384 C6H5+ 1 77.0386 -2.29
79.0178 C5H3O+ 1 79.0178 -0.77
79.0541 C6H7+ 1 79.0542 -1.22
80.0255 C5H4O+ 1 80.0257 -1.95
81.0334 C5H5O+ 1 81.0335 -1.5
82.0412 C5H6O+ 1 82.0413 -0.93
91.0541 C7H7+ 1 91.0542 -1.39
92.0255 C6H4O+ 1 92.0257 -1.48
92.0367 C5H4N2+ 1 92.0369 -1.62
93.0334 C6H5O+ 1 93.0335 -0.98
94.0411 C6H6O+ 1 94.0413 -2.51
95.049 C6H7O+ 1 95.0491 -1.38
98.0361 C5H6O2+ 1 98.0362 -1.44
105.0446 C6H5N2+ 1 105.0447 -1.28
106.0416 C7H6O+ 1 106.0413 2.68
109.0645 C7H9O+ 1 109.0648 -2.3
111.0439 C6H7O2+ 1 111.0441 -1.85
119.0127 C7H3O2+ 1 119.0128 -0.3
121.0282 C7H5O2+ 1 121.0284 -1.37
121.0394 C6H5N2O+ 1 121.0396 -1.73
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
50.0151 1489431.6 185
51.0229 1910289.8 237
53.0021 702169.5 87
53.0385 654378.7 81
54.0463 313631.8 39
55.0177 52251.6 6
61.0071 12167.6 1
62.015 130098.3 16
63.0228 3445562 429
64.0307 2330410.8 290
65.0385 8019136.5 999
66.0099 13312.8 1
66.0463 26000.7 3
67.0541 14373.8 1
67.9891 119094.9 14
68.9969 13734.6 1
74.0149 27456.6 3
75.0228 74035.4 9
77.0384 2058629.5 256
79.0178 8820 1
79.0541 39091.7 4
80.0255 31546.8 3
81.0334 194168.4 24
82.0412 10133.6 1
91.0541 12300.7 1
92.0255 4975963 619
92.0367 420245.7 52
93.0334 34686 4
94.0411 49844 6
95.049 2109590 262
98.0361 8669.6 1
105.0446 1462298.1 182
106.0416 12148.1 1
109.0645 12641.8 1
111.0439 49606.5 6
119.0127 10711 1
121.0282 29828.9 3
121.0394 105432.9 13
//
