ACCESSION: MSBNK-Eawag-EQ360909
RECORD_TITLE: Oxolinic acid; 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 3609
CH$NAME: Oxolinic acid
CH$NAME: 5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H11NO5
CH$EXACT_MASS: 261.06372
CH$SMILES: CCN1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)O
CH$IUPAC: InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17)
CH$LINK: CAS
14698-29-4
CH$LINK: CHEBI
138856
CH$LINK: KEGG
C11342
CH$LINK: PUBCHEM
CID:4628
CH$LINK: INCHIKEY
KYGZCKSPAKDVKC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4467
CH$LINK: COMPTOX
DTXSID1021089
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 0.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 262.0705
MS$FOCUSED_ION: PRECURSOR_M/Z 262.071
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$SPLASH: splash10-004i-9100000000-55f0b933bb95b8ac1a52
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.97
51.0104 C3HN+ 1 51.0104 0.19
51.023 C4H3+ 1 51.0229 0.85
52.0182 C3H2N+ 1 52.0182 0.86
53.0022 C3HO+ 1 53.0022 0.73
53.0386 C4H5+ 1 53.0386 0.63
53.9975 C2NO+ 1 53.9974 0.37
54.0339 C3H4N+ 1 54.0338 0.64
55.0179 C3H3O+ 1 55.0178 0.34
56.0495 C3H6N+ 1 56.0495 -0.1
61.0073 C5H+ 1 61.0073 0.06
62.0151 C5H2+ 1 62.0151 0.14
63.023 C5H3+ 1 63.0229 0.37
64.0182 C4H2N+ 1 64.0182 0.07
64.0308 C5H4+ 1 64.0308 0.6
65.0386 C5H5+ 1 65.0386 0.21
66.0101 C4H2O+ 1 66.01 0.82
66.0338 C4H4N+ 1 66.0338 -0.84
66.0465 C5H6+ 1 66.0464 0.88
67.0417 C4H5N+ 1 67.0417 0.59
68.0131 C3H2NO+ 1 68.0131 -0.15
68.9971 C3HO2+ 1 68.9971 -0.37
74.0151 C6H2+ 1 74.0151 -0.16
75.0103 C5HN+ 1 75.0104 -0.27
75.0229 C6H3+ 1 75.0229 -0.49
76.0181 C5H2N+ 1 76.0182 -0.6
76.0307 C6H4+ 1 76.0308 -0.68
77.0021 C5HO+ 1 77.0022 -0.79
77.0385 C6H5+ 1 77.0386 -0.73
78.0338 C5H4N+ 1 78.0338 -0.33
78.0464 C6H6+ 1 78.0464 -0.28
79.0179 C5H3O+ 1 79.0178 0.37
79.0541 C6H7+ 1 79.0542 -1.48
80.0131 C4H2NO+ 1 80.0131 0
80.0494 C5H6N+ 1 80.0495 -0.44
81.0335 C5H5O+ 1 81.0335 0.11
86.0151 C7H2+ 1 86.0151 -0.02
87.023 C7H3+ 1 87.0229 0.38
88.0182 C6H2N+ 1 88.0182 0.16
88.0307 C7H4+ 1 88.0308 -0.02
89.0386 C7H5+ 1 89.0386 0.04
90.034 C6H4N+ 1 90.0338 1.38
90.0464 C7H6+ 1 90.0464 0.32
91.0179 C6H3O+ 1 91.0178 0.76
91.0417 C6H5N+ 1 91.0417 0.1
91.0542 C7H7+ 1 91.0542 0.15
92.0257 C6H4O+ 1 92.0257 0.48
92.0494 C6H6N+ 1 92.0495 -1.15
94.0413 C6H6O+ 1 94.0413 0.25
95.0492 C6H7O+ 1 95.0491 0.2
96.0444 C5H6NO+ 1 96.0444 -0.11
99.0103 C7HN+ 1 99.0104 -0.21
100.0182 C7H2N+ 1 100.0182 0.05
101.0261 C7H3N+ 1 101.026 0.59
102.0338 C7H4N+ 1 102.0338 0.14
102.0464 C8H6+ 1 102.0464 0.08
103.0178 C7H3O+ 1 103.0178 -0.11
103.0416 C7H5N+ 1 103.0417 -0.88
103.0542 C8H7+ 1 103.0542 0.13
104.0131 C6H2NO+ 1 104.0131 -0.19
104.0495 C7H6N+ 1 104.0495 0.43
105.0336 C7H5O+ 1 105.0335 1.42
105.0448 C6H5N2+ 1 105.0447 0.34
106.0287 C6H4NO+ 1 106.0287 -0.57
113.0386 C9H5+ 1 113.0386 -0.15
114.0339 C8H4N+ 1 114.0338 0.39
115.0416 C8H5N+ 1 115.0417 -0.09
115.0543 C9H7+ 1 115.0542 1.07
116.0494 C8H6N+ 1 116.0495 -0.65
117.0573 C8H7N+ 1 117.0573 -0.01
118.0286 C7H4NO+ 1 118.0287 -1.19
118.0652 C8H8N+ 1 118.0651 0.97
119.0128 C7H3O2+ 1 119.0128 0.37
119.0365 C7H5NO+ 1 119.0366 -0.21
120.0206 C7H4O2+ 1 120.0206 0.33
120.0446 C7H6NO+ 1 120.0444 1.41
128.0131 C8H2NO+ 1 128.0131 0.08
128.0495 C9H6N+ 1 128.0495 0.03
129.0447 C8H5N2+ 1 129.0447 -0.04
129.0571 C9H7N+ 1 129.0573 -1.4
130.0289 C8H4NO+ 1 130.0287 0.84
130.04 C7H4N3+ 1 130.04 0.05
130.0652 C9H8N+ 1 130.0651 0.57
131.0365 C8H5NO+ 1 131.0366 -0.19
132.0205 C8H4O2+ 1 132.0206 -0.31
132.0446 C8H6NO+ 1 132.0444 1.51
133.0284 C8H5O2+ 1 133.0284 -0.12
134.0602 C8H8NO+ 1 134.06 1.56
140.0493 C10H6N+ 1 140.0495 -0.97
142.0288 C9H4NO+ 1 142.0287 0.56
146.0603 C9H8NO+ 1 146.06 1.91
149.0347 C7H5N2O2+ 1 149.0346 0.78
151.0261 C7H5NO3+ 1 151.0264 -2.08
158.0239 C9H4NO2+ 1 158.0237 1.43
164.0105 C8H4O4+ 1 164.0104 0.67
172.0394 C10H6NO2+ 1 172.0393 0.84
186.0182 C10H4NO3+ 1 186.0186 -2.04
PK$NUM_PEAK: 97
PK$PEAK: m/z int. rel.int.
50.0151 609099.3 272
51.0104 25286.4 11
51.023 402692.7 180
52.0182 587026.8 262
53.0022 311647.5 139
53.0386 115697.1 51
53.9975 5231.8 2
54.0339 22532.2 10
55.0179 23024.8 10
56.0495 2703.2 1
61.0073 114369.7 51
62.0151 324204.6 145
63.023 806381.4 360
64.0182 48795.6 21
64.0308 23333.4 10
65.0386 657641 294
66.0101 22154.4 9
66.0338 4742.9 2
66.0465 46566.9 20
67.0417 4505.4 2
68.0131 151501.6 67
68.9971 45567.2 20
74.0151 1154610.9 516
75.0103 552947.1 247
75.0229 2233516.8 999
76.0181 468811.5 209
76.0307 242542 108
77.0021 75421.3 33
77.0385 254686.9 113
78.0338 136310.3 60
78.0464 31274.6 13
79.0179 23224 10
79.0541 3242 1
80.0131 17919.8 8
80.0494 10123.7 4
81.0335 22514.6 10
86.0151 103197.2 46
87.023 365852.9 163
88.0182 260830.5 116
88.0307 62509.5 27
89.0386 394770.4 176
90.034 25229.3 11
90.0464 75112.8 33
91.0179 6370.7 2
91.0417 20674.2 9
91.0542 96494.3 43
92.0257 9449.5 4
92.0494 3554.7 1
94.0413 11143.3 4
95.0492 331966.1 148
96.0444 101031.8 45
99.0103 31493.1 14
100.0182 63699 28
101.0261 144217.1 64
102.0338 218041.6 97
102.0464 69259.8 30
103.0178 44356.8 19
103.0416 22550.8 10
103.0542 78776.1 35
104.0131 10481.7 4
104.0495 43961.9 19
105.0336 29027.7 12
105.0448 261677.7 117
106.0287 5845.2 2
113.0386 13927 6
114.0339 304675.8 136
115.0416 31603.4 14
115.0543 23284.6 10
116.0494 38741.6 17
117.0573 90933.3 40
118.0286 3710.7 1
118.0652 3886.9 1
119.0128 196652.3 87
119.0365 11917.3 5
120.0206 51231.9 22
120.0446 19745.3 8
128.0131 5573.8 2
128.0495 22562.3 10
129.0447 24088.9 10
129.0571 3233.1 1
130.0289 42035.6 18
130.04 50367.4 22
130.0652 42073.4 18
131.0365 3726.8 1
132.0205 14528.4 6
132.0446 31321.6 14
133.0284 77827.6 34
134.0602 4165 1
140.0493 3502 1
142.0288 4989.4 2
146.0603 3405 1
149.0347 3595 1
151.0261 2920.4 1
158.0239 3297.7 1
164.0105 9480.2 4
172.0394 25486.3 11
186.0182 11860.1 5
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