ACCESSION: MSBNK-Eawag-EQ372009
RECORD_TITLE: Quinmerac; 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 3720
CH$NAME: Quinmerac
CH$NAME: 7-chloro-3-methyl-quinoline-8-carboxylic acid
CH$NAME: 7-chloro-3-methylquinoline-8-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H8ClNO2
CH$EXACT_MASS: 221.02436
CH$SMILES: CC1=CN=C2C(=C1)C=CC(=C2C(=O)O)Cl
CH$IUPAC: InChI=1S/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15)
CH$LINK: CAS
90717-03-6
CH$LINK: CHEBI
82039
CH$LINK: KEGG
C18891
CH$LINK: PUBCHEM
CID:91749
CH$LINK: INCHIKEY
ALZOLUNSQWINIR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
82847
CH$LINK: COMPTOX
DTXSID1042364
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 222.0312
MS$FOCUSED_ION: PRECURSOR_M/Z 222.0316
MS$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: splash10-03di-9800000000-f68ef6968bd44bffb295
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.83
51.023 C4H3+ 1 51.0229 0.66
53.0022 C3HO+ 1 53.0022 0.55
53.9975 C2NO+ 1 53.9974 0.74
54.0464 C4H6+ 1 54.0464 0.16
61.0073 C5H+ 1 61.0073 -0.11
62.0151 C5H2+ 1 62.0151 0.14
63.0229 C5H3+ 1 63.0229 0.06
64.0182 C4H2N+ 1 64.0182 -0.24
64.0307 C5H4+ 1 64.0308 -0.18
65.0386 C5H5+ 1 65.0386 -0.1
66.0464 C5H6+ 1 66.0464 -0.18
67.9893 C3O2+ 1 67.9893 0.43
72.9839 C3H2Cl+ 1 72.984 -0.33
74.0151 C6H2+ 1 74.0151 -0.56
75.0229 C6H3+ 1 75.0229 -0.75
76.0181 C5H2N+ 1 76.0182 -1.26
76.0307 C6H4+ 1 76.0308 -0.68
77.0385 C6H5+ 1 77.0386 -0.99
78.0464 C6H6+ 1 78.0464 0.24
79.0179 C5H3O+ 1 79.0178 0.62
81.0335 C5H5O+ 1 81.0335 0.6
85.0072 C7H+ 1 85.0073 -1.25
86.0151 C7H2+ 1 86.0151 -0.13
87.023 C7H3+ 1 87.0229 0.38
88.0182 C6H2N+ 1 88.0182 0.28
88.0307 C7H4+ 1 88.0308 -0.02
89.0386 C7H5+ 1 89.0386 -0.3
90.0339 C6H4N+ 1 90.0338 0.49
90.0464 C7H6+ 1 90.0464 0.2
91.0416 C6H5N+ 1 91.0417 -0.12
92.0256 C6H4O+ 1 92.0257 -0.5
94.0413 C6H6O+ 1 94.0413 -0.17
95.0492 C6H7O+ 1 95.0491 0.72
96.984 C5H2Cl+ 1 96.984 0.27
97.9793 C4HClN+ 1 97.9792 0.78
98.0151 C8H2+ 1 98.0151 0.29
98.9996 C5H4Cl+ 1 98.9996 -0.04
99.0102 C7HN+ 1 99.0104 -1.01
99.0229 C8H3+ 1 99.0229 0.04
100.0181 C7H2N+ 1 100.0182 -0.55
100.0308 C8H4+ 1 100.0308 0.38
102.0464 C8H6+ 1 102.0464 -0.31
105.0448 C6H5N2+ 1 105.0447 0.43
107.9761 C6HCl+ 1 107.9761 -0.08
108.9839 C6H2Cl+ 1 108.984 -0.22
111.0103 C8HN+ 1 111.0104 -0.27
112.0182 C8H2N+ 1 112.0182 0.4
112.0307 C9H4+ 1 112.0308 -0.82
113.0386 C9H5+ 1 113.0386 -0.15
114.0339 C8H4N+ 1 114.0338 0.3
114.0464 C9H6+ 1 114.0464 0.07
115.0416 C8H5N+ 1 115.0417 -0.18
115.0542 C9H7+ 1 115.0542 -0.58
117.0335 C8H5O+ 2 117.0335 0.25
118.0413 C8H6O+ 2 118.0413 -0.31
120.0206 C7H4O2+ 2 120.0206 0.33
120.9839 C7H2Cl+ 1 120.984 -0.12
122.9996 C7H4Cl+ 1 122.9996 -0.12
123.9948 C6H3ClN+ 2 123.9949 -0.11
131.0491 C9H7O+ 1 131.0491 -0.54
132.057 C9H8O+ 1 132.057 0.18
138.0338 C10H4N+ 1 138.0338 -0.4
139.0416 C10H5N+ 1 139.0417 -0.29
140.0495 C10H6N+ 1 140.0495 0.1
141.0573 C10H7N+ 1 141.0573 0.14
146.036 C9H6O2+ 2 146.0362 -1.24
146.9994 C9H4Cl+ 1 146.9996 -1.12
149.0154 C9H6Cl+ 1 149.0153 0.78
157.052 C10H7NO+ 1 157.0522 -1.31
161.003 C9H4ClN+ 1 161.0027 1.87
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
50.0151 164295.8 13
51.023 48704.2 3
53.0022 108391.7 8
53.9975 18983.4 1
54.0464 18305.7 1
61.0073 607558.8 48
62.0151 2587574.2 206
63.0229 5711733.5 455
64.0182 383730 30
64.0307 383382.4 30
65.0386 845694.6 67
66.0464 121169.1 9
67.9893 12844.9 1
72.9839 1410957.6 112
74.0151 1414489.2 112
75.0229 474778.7 37
76.0181 59768 4
76.0307 521705.8 41
77.0385 54504.9 4
78.0464 63304.3 5
79.0179 71810.5 5
81.0335 54856.1 4
85.0072 109110.8 8
86.0151 1034993.6 82
87.023 2956033.2 235
88.0182 1117491.8 89
88.0307 6495156 518
89.0386 1210943.8 96
90.0339 429200.3 34
90.0464 648316 51
91.0416 13479 1
92.0256 72941.2 5
94.0413 14709.3 1
95.0492 60468.2 4
96.984 435860.9 34
97.9793 88595.5 7
98.0151 160016.3 12
98.9996 469588.7 37
99.0102 111486.9 8
99.0229 189787.3 15
100.0181 156930.4 12
100.0308 17197 1
102.0464 277150.9 22
105.0448 47228.9 3
107.9761 47493.8 3
108.9839 13601.9 1
111.0103 54661 4
112.0182 103371.7 8
112.0307 69611.2 5
113.0386 12524215 999
114.0339 1866442.4 148
114.0464 3008785.8 239
115.0416 225013.2 17
115.0542 249214.8 19
117.0335 76585.2 6
118.0413 477121.5 38
120.0206 541698.8 43
120.9839 19035.1 1
122.9996 689256.4 54
123.9948 60974.5 4
131.0491 56255.9 4
132.057 1194711.6 95
138.0338 82992.4 6
139.0416 50538.5 4
140.0495 6156938 491
141.0573 135621.2 10
146.036 15240.2 1
146.9994 16912 1
149.0154 376170.9 30
157.052 44257.8 3
161.003 14678.6 1
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