ACCESSION: MSBNK-LCSB-LU024005
RECORD_TITLE: Quinmerac; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 240
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 6893
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6889
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Quinmerac
CH$NAME: 7-chloro-3-methylquinoline-8-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H8ClNO2
CH$EXACT_MASS: 221.0244
CH$SMILES: CC1=CC2=C(N=C1)C(C(O)=O)=C(Cl)C=C2
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$LINK: CHEBI
84199
CH$LINK: KEGG
C18891
CH$LINK: PUBCHEM
CID:91749
CH$LINK: INCHIKEY
ALZOLUNSQWINIR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
82847
AC$INSTRUMENT: Q Exactive 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
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.186 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 222.0316
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8352734.25
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0f6y-8910000000-3f35da2e66574e7f3606
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.74
51.0229 C4H3+ 1 51.0229 -1.09
52.0182 C3H2N+ 1 52.0182 0.01
53.0386 C4H5+ 1 53.0386 0.46
54.0339 C3H4N+ 1 54.0338 0.86
55.0179 C3H3O+ 2 55.0178 1.17
56.0131 C2H2NO+ 1 56.0131 0.12
62.9631 CClO+ 1 62.9632 -1.74
63.9948 CH3ClN+ 2 63.9949 -0.33
65.0385 C5H5+ 1 65.0386 -0.42
66.0464 C5H6+ 1 66.0464 -0.36
67.0541 C5H7+ 1 67.0542 -1.21
68.0132 C3H2NO+ 1 68.0131 1.49
68.997 C3HO2+ 2 68.9971 -0.82
73.9791 C2HClN+ 1 73.9792 -1.88
74.0235 C2H4NO2+ 1 74.0237 -1.6
74.9871 C2H2ClN+ 1 74.987 0.59
75.9948 C2H3ClN+ 2 75.9949 -0.14
77.0385 C6H5+ 1 77.0386 -0.68
79.0542 C6H7+ 1 79.0542 -0.76
80.0493 C5H6N+ 1 80.0495 -1.69
81.0335 C5H5O+ 2 81.0335 -0.05
87.9948 C3H3ClN+ 2 87.9949 -0.05
89.0386 C7H5+ 1 89.0386 -0.13
90.0464 C7H6+ 1 90.0464 0.06
91.0058 C5HNO+ 1 91.0053 5.66
91.0541 C7H7+ 1 91.0542 -1.59
92.0495 C6H6N+ 1 92.0495 -0.12
93.0573 C6H7N+ 1 93.0573 0.23
94.0414 C6H6O+ 2 94.0413 1.2
94.0651 C6H8N+ 1 94.0651 0.09
95.0491 C6H7O+ 1 95.0491 0.02
101.9741 C3HClNO+ 1 101.9741 0.25
102.0465 C8H6+ 1 102.0464 0.82
103.0059 C6HNO+ 1 103.0053 5.77
103.0543 C8H7+ 1 103.0542 0.4
104.0495 C7H6N+ 1 104.0495 -0.12
106.0649 C7H8N+ 1 106.0651 -1.91
109.065 C7H9O+ 1 109.0648 2.02
110.0601 C6H8NO+ 1 110.06 0.74
111.044 C6H7O2+ 1 111.0441 -0.07
113.0385 C9H5+ 1 113.0386 -0.91
114.0339 C8H4N+ 1 114.0338 0.56
114.0465 C9H6+ 1 114.0464 1.14
115.0542 C9H7+ 1 115.0542 0.17
116.0496 C8H6N+ 1 116.0495 0.69
116.9975 C4H4ClNO+ 2 116.9976 -0.98
117.0573 C8H7N+ 1 117.0573 0.26
119.0008 C6HNO2+ 1 119.0002 5.34
120.0444 C7H6NO+ 1 120.0444 0.37
122.9996 C7H4Cl+ 1 122.9996 -0.09
125.0154 C7H6Cl+ 1 125.0153 0.82
130.0651 C9H8N+ 1 130.0651 0.12
132.0444 C8H6NO+ 1 132.0444 0.35
132.0569 C9H8O+ 1 132.057 -0.25
133.0522 C8H7NO+ 1 133.0522 0.25
134.0601 C8H8NO+ 1 134.06 0.16
140.0495 C10H6N+ 1 140.0495 -0.02
141.0573 C10H7N+ 1 141.0573 -0.22
144.0557 C10H8O+ 1 144.057 -8.49
146.0116 C6H7ClO2+ 1 146.0129 -9.17
149.0153 C9H6Cl+ 1 149.0153 0.15
150.0104 C8H5ClN+ 2 150.0105 -0.52
158.0601 C10H8NO+ 1 158.06 0.15
159.0678 C10H9NO+ 1 159.0679 -0.6
166.0055 C8H5ClNO+ 2 166.0054 0.49
168.0217 C8H7ClNO+ 2 168.0211 3.7
175.0185 C10H6ClN+ 1 175.0183 1
176.0262 C10H7ClN+ 1 176.0262 0.06
178.0052 C9H5ClNO+ 1 178.0054 -0.97
193.0289 C10H8ClNO+ 1 193.0289 0.18
194.0367 C10H9ClNO+ 1 194.0367 0.13
204.0211 C11H7ClNO+ 1 204.0211 0.29
222.0316 C11H9ClNO2+ 1 222.0316 -0.24
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
50.0151 4219.5 2
51.0229 4952.3 3
52.0182 5389.6 3
53.0386 259399.3 158
54.0339 6692.4 4
55.0179 16903.5 10
56.0131 5470.7 3
62.9631 4799.2 2
63.9948 82928.1 50
65.0385 1183338.5 723
66.0464 6068.6 3
67.0541 10082.1 6
68.0132 3477.9 2
68.997 3248.9 1
73.9791 24828 15
74.0235 5944.1 3
74.9871 7958.8 4
75.9948 57625.2 35
77.0385 116230.7 71
79.0542 3740.9 2
80.0493 4712.8 2
81.0335 26573.9 16
87.9948 206880.2 126
89.0386 6659.3 4
90.0464 11703.2 7
91.0058 3679.3 2
91.0541 2868 1
92.0495 1634947 999
93.0573 174832.6 106
94.0414 21754.3 13
94.0651 325838.5 199
95.0491 829836.1 507
101.9741 38759.8 23
102.0465 11984.4 7
103.0059 6716.1 4
103.0543 18999.3 11
104.0495 1092092.4 667
106.0649 4484.6 2
109.065 6827.3 4
110.0601 5437.1 3
111.044 6863.8 4
113.0385 6041.8 3
114.0339 10640.4 6
114.0465 6373.6 3
115.0542 13682.6 8
116.0496 9722.9 5
116.9975 34439.5 21
117.0573 9356.1 5
119.0008 10370.8 6
120.0444 13396.1 8
122.9996 10600.8 6
125.0154 10853.8 6
130.0651 106603.6 65
132.0444 54129.1 33
132.0569 11196.8 6
133.0522 6597.2 4
134.0601 3645.6 2
140.0495 506110.7 309
141.0573 1116387.9 682
144.0557 3310.8 2
146.0116 359158.7 219
149.0153 690983.8 422
150.0104 68124.7 41
158.0601 37094.9 22
159.0678 5027.4 3
166.0055 4147.1 2
168.0217 3860.3 2
175.0185 8702.7 5
176.0262 367462.3 224
178.0052 8509.7 5
193.0289 96341.1 58
194.0367 348744.3 213
204.0211 567002.4 346
222.0316 216878.6 132
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