ACCESSION: MSBNK-LCSB-LU024004
RECORD_TITLE: Quinmerac; LC-ESI-QFT; MS2; CE: 60; 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 6911
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6909
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 9953889.875
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$SPLASH: splash10-0udl-7950000000-893fc486f7d0c35f2e52
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.015 C4H2+ 1 50.0151 -1.55
  51.0231 C4H3+ 1 51.0229 2.8
  53.0386 C4H5+ 1 53.0386 0.25
  55.0179 C3H3O+ 2 55.0178 0.82
  63.9948 CH3ClN+ 2 63.9949 -0.86
  65.0385 C5H5+ 1 65.0386 -0.54
  67.0542 C5H7+ 1 67.0542 -0.3
  73.9791 C2HClN+ 1 73.9792 -1.05
  74.0236 C2H4NO2+ 1 74.0237 -1.29
  75.9948 C2H3ClN+ 2 75.9949 -0.44
  77.0384 C6H5+ 1 77.0386 -2.27
  81.0335 C5H5O+ 2 81.0335 0.32
  87.9948 C3H3ClN+ 2 87.9949 -0.22
  91.0058 C5HNO+ 1 91.0053 6.07
  92.0494 C6H6N+ 1 92.0495 -0.37
  93.0573 C6H7N+ 1 93.0573 -0.09
  94.0651 C6H8N+ 1 94.0651 -0.15
  95.0491 C6H7O+ 1 95.0491 -0.3
  101.974 C3HClNO+ 1 101.9741 -0.95
  103.0057 C6HNO+ 1 103.0053 4.22
  103.0541 C8H7+ 1 103.0542 -1
  104.0494 C7H6N+ 1 104.0495 -0.49
  106.0651 C7H8N+ 1 106.0651 0.03
  110.0601 C6H8NO+ 1 110.06 0.6
  111.044 C6H7O2+ 1 111.0441 -0.55
  115.0542 C9H7+ 1 115.0542 -0.03
  116.0494 C8H6N+ 1 116.0495 -0.49
  116.9974 C4H4ClNO+ 2 116.9976 -1.82
  117.0572 C8H7N+ 1 117.0573 -0.71
  119.0008 C6HNO2+ 1 119.0002 4.83
  120.0442 C7H6NO+ 1 120.0444 -1.41
  122.9998 C7H4Cl+ 1 122.9996 1.83
  125.0153 C7H6Cl+ 1 125.0153 0.46
  130.065 C9H8N+ 1 130.0651 -0.7
  132.0443 C8H6NO+ 1 132.0444 -0.46
  133.0521 C8H7NO+ 1 133.0522 -0.55
  134.0598 C8H8NO+ 1 134.06 -2.12
  140.0494 C10H6N+ 1 140.0495 -0.45
  141.0572 C10H7N+ 1 141.0573 -0.43
  144.0555 C10H8O+ 1 144.057 -10.29
  146.0115 C6H7ClO2+ 1 146.0129 -9.38
  149.0152 C9H6Cl+ 1 149.0153 -0.05
  150.0105 C8H5ClN+ 2 150.0105 0.29
  152.0263 C8H7ClN+ 2 152.0262 1.03
  158.0599 C10H8NO+ 1 158.06 -0.63
  159.0675 C10H9NO+ 1 159.0679 -2.23
  166.0056 C8H5ClNO+ 2 166.0054 0.95
  176.0261 C10H7ClN+ 1 176.0262 -0.12
  178.0053 C9H5ClNO+ 1 178.0054 -0.55
  193.0289 C10H8ClNO+ 1 193.0289 0.1
  194.0367 C10H9ClNO+ 1 194.0367 0.13
  204.0211 C11H7ClNO+ 1 204.0211 -0.01
  222.0319 C11H9ClNO2+ 1 222.0316 1.07
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  50.015 2598 1
  51.0231 3443 2
  53.0386 115796.5 69
  55.0179 6579 3
  63.9948 35591 21
  65.0385 364631.4 218
  67.0542 3219.8 1
  73.9791 5650.1 3
  74.0236 7494.8 4
  75.9948 38498.9 23
  77.0384 44709.4 26
  81.0335 9745.3 5
  87.9948 64818.3 38
  91.0058 6699.5 4
  92.0494 1332098.1 798
  93.0573 71482.7 42
  94.0651 360245.5 216
  95.0491 351495.1 210
  101.974 25789 15
  103.0057 6821 4
  103.0541 11450.3 6
  104.0494 1511678 906
  106.0651 5780.3 3
  110.0601 4614.7 2
  111.044 6113.9 3
  115.0542 4571.1 2
  116.0494 7142.1 4
  116.9974 14844 8
  117.0572 6165.5 3
  119.0008 15474.5 9
  120.0442 13766.9 8
  122.9998 3600.9 2
  125.0153 5584.2 3
  130.065 47659.8 28
  132.0443 41049.1 24
  133.0521 4663.2 2
  134.0598 3108.8 1
  140.0494 151224.3 90
  141.0572 324076.6 194
  144.0555 3719.4 2
  146.0115 271264.7 162
  149.0152 254366.5 152
  150.0105 34396.9 20
  152.0263 3836.4 2
  158.0599 23775.7 14
  159.0675 5788.8 3
  166.0056 5684.6 3
  176.0261 279932.5 167
  178.0053 8542.4 5
  193.0289 134446.8 80
  194.0367 372314.8 223
  204.0211 1665905.5 999
  222.0319 621373.4 372
//