ACCESSION: MSBNK-Eawag-EQ372008
RECORD_TITLE: Quinmerac; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 5.2 min
AC$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: splash10-03dl-3900000000-3ffab5029c0427f6c2bf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0149 C4H2+ 1 50.0151 -4.03
51.0228 C4H3+ 1 51.0229 -2.68
53.0022 C3HO+ 1 53.0022 0.73
53.9974 C2NO+ 1 53.9974 -0.19
61.0073 C5H+ 1 61.0073 0.06
61.9791 CHClN+ 1 61.9792 -1.5
62.0151 C5H2+ 1 62.0151 -0.51
63.0229 C5H3+ 1 63.0229 -0.26
64.0181 C4H2N+ 1 64.0182 -0.55
64.0307 C5H4+ 1 64.0308 -0.49
65.0386 C5H5+ 1 65.0386 -0.25
66.0464 C5H6+ 1 66.0464 -0.18
72.9839 C3H2Cl+ 1 72.984 -0.74
74.015 C6H2+ 1 74.0151 -0.97
75.0229 C6H3+ 1 75.0229 -0.89
76.0181 C5H2N+ 1 76.0182 -0.6
76.0307 C6H4+ 1 76.0308 -0.94
77.0385 C6H5+ 1 77.0386 -0.47
78.0464 C6H6+ 1 78.0464 0.24
81.0336 C5H5O+ 2 81.0335 1.1
85.0073 C7H+ 1 85.0073 -0.08
86.0151 C7H2+ 1 86.0151 -0.6
87.0229 C7H3+ 1 87.0229 -0.07
88.0182 C6H2N+ 1 88.0182 -0.18
88.0307 C7H4+ 1 88.0308 -0.13
89.0385 C7H5+ 1 89.0386 -0.41
90.0339 C6H4N+ 1 90.0338 0.27
90.0464 C7H6+ 1 90.0464 0.09
92.0257 C6H4O+ 1 92.0257 0.04
95.0491 C6H7O+ 1 95.0491 0.09
96.984 C5H2Cl+ 1 96.984 0.27
97.9792 C4HClN+ 1 97.9792 -0.24
98.0151 C8H2+ 1 98.0151 -0.02
98.9996 C5H4Cl+ 1 98.9996 -0.24
99.0104 C7HN+ 1 99.0104 0.3
99.023 C8H3+ 1 99.0229 0.74
100.0181 C7H2N+ 1 100.0182 -0.45
102.0464 C8H6+ 1 102.0464 -0.31
105.0447 C6H5N2+ 1 105.0447 -0.33
108.9839 C6H2Cl+ 1 108.984 -0.22
112.0075 C6H5Cl+ 1 112.0074 0.19
112.018 C8H2N+ 1 112.0182 -1.75
112.0308 C9H4+ 1 112.0308 0.08
113.0385 C9H5+ 1 113.0386 -0.32
114.0338 C8H4N+ 1 114.0338 0.13
114.0464 C9H6+ 1 114.0464 -0.19
115.0416 C8H5N+ 1 115.0417 -0.18
115.0542 C9H7+ 1 115.0542 -0.58
116.0493 C8H6N+ 1 116.0495 -1.43
117.0333 C8H5O+ 1 117.0335 -1.29
118.0413 C8H6O+ 2 118.0413 -0.48
120.0206 C7H4O2+ 2 120.0206 -0.09
122.9996 C7H4Cl+ 1 122.9996 -0.28
123.9948 C6H3ClN+ 2 123.9949 -0.03
126.0337 C9H4N+ 1 126.0338 -1
131.0492 C9H7O+ 1 131.0491 0.37
132.057 C9H8O+ 1 132.057 0.1
133.0522 C8H7NO+ 1 133.0522 0.04
136.0077 C8H5Cl+ 1 136.0074 1.92
138.034 C10H4N+ 1 138.0338 1.12
139.0418 C10H5N+ 1 139.0417 1.15
140.0494 C10H6N+ 1 140.0495 -0.25
141.0572 C10H7N+ 1 141.0573 -0.43
146.036 C9H6O2+ 2 146.0362 -1.58
146.9997 C9H4Cl+ 1 146.9996 0.65
148.0075 C9H5Cl+ 1 148.0074 0.21
149.0153 C9H6Cl+ 1 149.0153 0.11
150.0105 C8H5ClN+ 2 150.0105 0.31
157.0523 C10H7NO+ 1 157.0522 0.48
161.0028 C9H4ClN+ 1 161.0027 0.88
174.0108 C10H5ClN+ 1 174.0105 1.59
175.0185 C10H6ClN+ 1 175.0183 0.7
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
50.0149 66081.2 4
51.0228 19830.7 1
53.0022 49863.4 3
53.9974 15989.6 1
61.0073 143523.1 9
61.9791 34584.5 2
62.0151 621568.3 42
63.0229 2861162.8 193
64.0181 157185.3 10
64.0307 183365.8 12
65.0386 723225.2 48
66.0464 123892.9 8
72.9839 603734.4 40
74.015 520418.9 35
75.0229 178073.9 12
76.0181 34698.9 2
76.0307 393481.4 26
77.0385 46970.3 3
78.0464 58826.9 3
81.0336 35894.5 2
85.0073 20926.9 1
86.0151 310812.9 21
87.0229 1461273.9 98
88.0182 574511.2 38
88.0307 4938318 334
89.0385 1270548.8 85
90.0339 395643.5 26
90.0464 2223490.2 150
92.0257 232804.5 15
95.0491 17252.5 1
96.984 255512.6 17
97.9792 69614.9 4
98.0151 41393.3 2
98.9996 695267.4 47
99.0104 36203.1 2
99.023 120780.5 8
100.0181 61854.7 4
102.0464 636324.4 43
105.0447 20154.6 1
108.9839 35473.4 2
112.0075 36028.8 2
112.018 61344.8 4
112.0308 44182 2
113.0385 11946006 808
114.0338 1761865.9 119
114.0464 8166924 552
115.0416 411399.1 27
115.0542 330222.2 22
116.0493 16515.6 1
117.0333 175228.5 11
118.0413 1484924.4 100
120.0206 403414.9 27
122.9996 1216106.4 82
123.9948 93941.9 6
126.0337 36392.4 2
131.0492 132199.7 8
132.057 3634847.2 245
133.0522 101339.3 6
136.0077 32735.1 2
138.034 49552.5 3
139.0418 66187.9 4
140.0494 14768098 999
141.0572 1813773 122
146.036 39088.7 2
146.9997 42734 2
148.0075 56270.1 3
149.0153 2640282.8 178
150.0105 129979.6 8
157.0523 85931.2 5
161.0028 97386.5 6
174.0108 86815.8 5
175.0185 61944.3 4
//
