ACCESSION: MSBNK-Eawag-EQ357805
RECORD_TITLE: Aspirin; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 20.3 min
AC$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: splash10-006t-3900000000-cc185048e2a1bcc52124
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0149 C4H2+ 1 50.0151 -4.03
51.0227 C4H3+ 1 51.0229 -3.85
53.0385 C4H5+ 1 53.0386 -1.44
55.0178 C3H3O+ 1 55.0178 -1.29
63.0227 C5H3+ 1 63.0229 -3.44
65.0384 C5H5+ 1 65.0386 -2.1
67.0541 C5H7+ 1 67.0542 -2.63
68.9969 C3HO2+ 1 68.9971 -2.26
77.0384 C6H5+ 1 77.0386 -2.81
79.0541 C6H7+ 1 79.0542 -2.23
80.0255 C5H4O+ 1 80.0257 -2.08
81.0333 C5H5O+ 1 81.0335 -2.24
83.0126 C4H3O2+ 1 83.0128 -1.88
91.054 C7H7+ 1 91.0542 -2.16
92.0255 C6H4O+ 1 92.0257 -1.81
93.0334 C6H5O+ 1 93.0335 -1.41
94.0411 C6H6O+ 1 94.0413 -1.98
95.049 C6H7O+ 1 95.0491 -1.91
98.0361 C5H6O2+ 1 98.0362 -1.84
105.0333 C7H5O+ 1 105.0335 -1.63
105.0445 C6H5N2+ 1 105.0447 -1.76
106.0415 C7H6O+ 1 106.0413 2.11
107.049 C7H7O+ 1 107.0491 -1.79
109.0646 C7H9O+ 1 109.0648 -1.94
111.0439 C6H7O2+ 1 111.0441 -1.85
119.0494 C8H7O+ 1 119.0491 2.43
120.0204 C7H4O2+ 1 120.0206 -1.67
121.0282 C7H5O2+ 1 121.0284 -1.78
121.0394 C6H5N2O+ 1 121.0396 -2.06
122.0363 C7H6O2+ 1 122.0362 0.32
133.0282 C8H5O2+ 1 133.0284 -1.77
135.0438 C8H7O2+ 1 135.0441 -1.97
138.0308 C7H6O3+ 1 138.0311 -2.14
149.0231 C8H5O3+ 1 149.0233 -1.68
163.0387 C9H7O3+ 1 163.039 -1.84
167.0336 C8H7O4+ 1 167.0339 -1.77
181.0491 C9H9O4+ 1 181.0495 -2.18
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
50.0149 71905.3 5
51.0227 87460.5 6
53.0385 1353948.6 102
55.0178 120189 9
63.0227 35943.9 2
65.0384 7698479 580
67.0541 13574.7 1
68.9969 35704.6 2
77.0384 1995864.9 150
79.0541 1602232.5 120
80.0255 164927.4 12
81.0333 147836.2 11
83.0126 13614.1 1
91.054 85259.6 6
92.0255 1581186.1 119
93.0334 2102072.5 158
94.0411 102619.9 7
95.049 4083902.5 307
98.0361 115622.3 8
105.0333 1450665.5 109
105.0445 2700195.2 203
106.0415 16853 1
107.049 237759 17
109.0646 41882.6 3
111.0439 1553545.9 117
119.0494 23321.3 1
120.0204 338060.5 25
121.0282 10117922 762
121.0394 5012563 377
122.0363 16107.9 1
133.0282 4142325.2 312
135.0438 4999472 376
138.0308 182732.3 13
149.0231 13253762 999
163.0387 4912125.5 370
167.0336 44881.7 3
181.0491 39005.2 2
//
