ACCESSION: MSBNK-LCSB-LU024006
RECORD_TITLE: Quinmerac; LC-ESI-QFT; MS2; CE: 90; 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 6876
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6873
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 10109439.25
MS$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$SPLASH: splash10-0007-9800000000-8d40bb57cc2088144057
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.28
51.023 C4H3+ 1 51.0229 1.53
52.0183 C3H2N+ 1 52.0182 1.48
53.0386 C4H5+ 1 53.0386 0.75
54.0339 C3H4N+ 1 54.0338 0.93
55.0179 C3H3O+ 2 55.0178 1.17
56.0131 C2H2NO+ 1 56.0131 -0.36
62.9632 CClO+ 1 62.9632 0.2
63.0229 C5H3+ 1 63.0229 -0.65
63.9949 CH3ClN+ 2 63.9949 0.09
65.0386 C5H5+ 1 65.0386 -0.3
66.0464 C5H6+ 1 66.0464 -0.13
67.0542 C5H7+ 1 67.0542 -0.99
68.0131 C3H2NO+ 1 68.0131 -0.42
68.9971 C3HO2+ 2 68.9971 0.4
73.9792 C2HClN+ 1 73.9792 -0.64
74.9871 C2H2ClN+ 1 74.987 1.1
75.9948 C2H3ClN+ 2 75.9949 -0.24
77.0385 C6H5+ 1 77.0386 -0.68
79.0544 C6H7+ 1 79.0542 2.14
80.0494 C5H6N+ 1 80.0495 -0.83
81.0335 C5H5O+ 2 81.0335 -0.05
87.9949 C3H3ClN+ 2 87.9949 0.21
89.0386 C7H5+ 1 89.0386 0.12
90.0464 C7H6+ 1 90.0464 0.06
91.0542 C7H7+ 1 91.0542 -0.51
92.0495 C6H6N+ 1 92.0495 0.05
93.0573 C6H7N+ 1 93.0573 0.4
94.0414 C6H6O+ 2 94.0413 0.72
94.0652 C6H8N+ 1 94.0651 0.49
95.0492 C6H7O+ 1 95.0491 0.18
101.9742 C3HClNO+ 1 101.9741 0.32
102.0464 C8H6+ 1 102.0464 0.22
103.0058 C6HNO+ 1 103.0053 5.25
103.0543 C8H7+ 1 103.0542 1.07
104.0495 C7H6N+ 1 104.0495 0.1
106.0651 C7H8N+ 1 106.0651 0.18
109.0649 C7H9O+ 1 109.0648 0.55
110.0603 C6H8NO+ 1 110.06 1.92
111.044 C6H7O2+ 1 111.0441 -0.27
113.0385 C9H5+ 1 113.0386 -0.3
114.0338 C8H4N+ 1 114.0338 -0.51
114.0464 C9H6+ 1 114.0464 -0.26
115.0542 C9H7+ 1 115.0542 0.11
116.0494 C8H6N+ 1 116.0495 -0.49
116.9976 C4H4ClNO+ 2 116.9976 -0.19
117.0573 C8H7N+ 1 117.0573 -0.26
119.0009 C6HNO2+ 1 119.0002 6.05
120.0443 C7H6NO+ 1 120.0444 -0.39
122.9996 C7H4Cl+ 1 122.9996 -0.34
125.0152 C7H6Cl+ 1 125.0153 -0.58
130.0652 C9H8N+ 1 130.0651 0.47
132.0447 C8H6NO+ 1 132.0444 2.08
132.057 C9H8O+ 1 132.057 0.32
133.0523 C8H7NO+ 1 133.0522 0.71
140.0495 C10H6N+ 1 140.0495 0.31
141.0573 C10H7N+ 1 141.0573 -0.11
146.0116 C6H7ClO2+ 1 146.0129 -9.07
149.0153 C9H6Cl+ 1 149.0153 0.26
150.0105 C8H5ClN+ 2 150.0105 -0.22
158.06 C10H8NO+ 1 158.06 -0.14
168.0209 C8H7ClNO+ 2 168.0211 -1.02
175.0183 C10H6ClN+ 1 175.0183 -0.4
176.0262 C10H7ClN+ 1 176.0262 0.4
193.029 C10H8ClNO+ 1 193.0289 0.81
194.0367 C10H9ClNO+ 1 194.0367 0.13
204.0212 C11H7ClNO+ 1 204.0211 0.44
222.0316 C11H9ClNO2+ 1 222.0316 -0.17
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
50.0151 5312.3 3
51.023 9520.9 5
52.0183 10574.7 6
53.0386 311026.6 184
54.0339 13392.2 7
55.0179 17440.6 10
56.0131 5138.1 3
62.9632 11458.6 6
63.0229 4503.9 2
63.9949 86874.4 51
65.0386 1684431.9 999
66.0464 23197.9 13
67.0542 13431.5 7
68.0131 5460.7 3
68.9971 3740.8 2
73.9792 47695.5 28
74.9871 17627.5 10
75.9948 71369.7 42
77.0385 198072.6 117
79.0544 4723 2
80.0494 5451.5 3
81.0335 29285.5 17
87.9949 278348.4 165
89.0386 25863.3 15
90.0464 59654 35
91.0542 3533.7 2
92.0495 953467.9 565
93.0573 228176.4 135
94.0414 22854.9 13
94.0652 172449.9 102
95.0492 969648.1 575
101.9742 35925 21
102.0464 25218.3 14
103.0058 4902.6 2
103.0543 24987.8 14
104.0495 427786.6 253
106.0651 5496.7 3
109.0649 8066.5 4
110.0603 2949 1
111.044 4451.5 2
113.0385 42211.8 25
114.0338 16969.3 10
114.0464 32900.8 19
115.0542 18513.5 10
116.0494 8813.8 5
116.9976 48776.3 28
117.0573 14787.3 8
119.0009 3149.9 1
120.0443 3520.3 2
122.9996 29382.3 17
125.0152 8185.5 4
130.0652 100514.6 59
132.0447 36625.3 21
132.057 69663.6 41
133.0523 9815.8 5
140.0495 861096.1 510
141.0573 1559985.9 925
146.0116 281937.7 167
149.0153 1003288.6 595
150.0105 70919.3 42
158.06 23191.8 13
168.0209 5026.8 2
175.0183 10403 6
176.0262 178948.7 106
193.029 27737 16
194.0367 117812.6 69
204.0212 115039.8 68
222.0316 40866.1 24
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