ACCESSION: MSBNK-Eawag-EQ357809
RECORD_TITLE: Aspirin; LC-ESI-QFT; MS2; CE: 180; 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 180 (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: splash10-0ik9-9000000000-644d508a79eb48c24ec3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.63
51.0229 C4H3+ 1 51.0229 -0.72
53.0021 C3HO+ 1 53.0022 -1.15
53.0385 C4H5+ 1 53.0386 -1.07
54.01 C3H2O+ 1 54.01 -1.04
54.0463 C4H6+ 1 54.0464 -1.14
55.0177 C3H3O+ 1 55.0178 -2.02
61.0072 C5H+ 1 61.0073 -1.42
62.015 C5H2+ 1 62.0151 -1.64
63.0228 C5H3+ 1 63.0229 -1.69
64.0306 C5H4+ 1 64.0308 -1.59
65.0385 C5H5+ 1 65.0386 -1.64
66.0099 C4H2O+ 1 66.01 -2.21
66.0462 C5H6+ 1 66.0464 -2.6
67.0542 C5H7+ 1 67.0542 -0.25
67.9891 C3O2+ 1 67.9893 -2.07
68.997 C3HO2+ 1 68.9971 -1.82
74.015 C6H2+ 1 74.0151 -1.91
75.0228 C6H3+ 1 75.0229 -2.09
76.0306 C6H4+ 1 76.0308 -2.12
77.0384 C6H5+ 1 77.0386 -2.29
79.0176 C5H3O+ 1 79.0178 -2.67
81.0333 C5H5O+ 1 81.0335 -1.74
82.0413 C5H6O+ 1 82.0413 -0.69
92.0255 C6H4O+ 1 92.0257 -1.59
92.0367 C5H4N2+ 1 92.0369 -1.62
94.0412 C6H6O+ 1 94.0413 -1.55
95.049 C6H7O+ 1 95.0491 -1.49
98.036 C5H6O2+ 1 98.0362 -2.46
105.0446 C6H5N2+ 1 105.0447 -1.47
119.0122 C7H3O2+ 1 119.0128 -4.33
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
50.0151 1794982.4 273
51.0229 2976664 453
53.0021 888118.8 135
53.0385 191650.4 29
54.01 28917.1 4
54.0463 275795.7 42
55.0177 31606.6 4
61.0072 83591.6 12
62.015 446801.1 68
63.0228 6558969 999
64.0306 2208239.8 336
65.0385 2349925.8 357
66.0099 38480 5
66.0462 15225.7 2
67.0542 7070.5 1
67.9891 115644.1 17
68.997 12259.6 1
74.015 141406.2 21
75.0228 127258.4 19
76.0306 31777.6 4
77.0384 837924.3 127
79.0176 6969.9 1
81.0333 116878.1 17
82.0413 9139.6 1
92.0255 1719832 261
92.0367 221585.7 33
94.0412 14115.5 2
95.049 575278.9 87
98.036 11033.9 1
105.0446 443568.7 67
119.0122 7075 1
//
