ACCESSION: MSBNK-LCSB-LU024003
RECORD_TITLE: Quinmerac; LC-ESI-QFT; MS2; CE: 45; 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 6944
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6942
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 13333442.8125
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$SPLASH: splash10-0udi-6970000000-79b763e0450b014c3e05
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0231 C4H3+ 1 51.0229 2.65
  53.0386 C4H5+ 1 53.0386 0.46
  63.0226 C5H3+ 1 63.0229 -5.67
  63.9948 CH3ClN+ 2 63.9949 -0.51
  65.0386 C5H5+ 1 65.0386 -0.07
  75.9948 C2H3ClN+ 2 75.9949 -0.84
  77.0387 C6H5+ 1 77.0386 1.2
  81.0337 C5H5O+ 2 81.0335 2.3
  87.9948 C3H3ClN+ 2 87.9949 -0.74
  91.0058 C5HNO+ 1 91.0053 5.57
  92.0495 C6H6N+ 1 92.0495 0.05
  93.0574 C6H7N+ 1 93.0573 0.73
  94.0651 C6H8N+ 1 94.0651 0.17
  95.0491 C6H7O+ 1 95.0491 0.02
  101.9742 C3HClNO+ 1 101.9741 0.47
  103.0058 C6HNO+ 1 103.0053 5.55
  103.0544 C8H7+ 1 103.0542 1.81
  104.0495 C7H6N+ 1 104.0495 -0.05
  106.0654 C7H8N+ 1 106.0651 2.41
  111.044 C6H7O2+ 1 111.0441 -0.34
  116.0491 C8H6N+ 1 116.0495 -3.19
  116.9976 C4H4ClNO+ 2 116.9976 -0.13
  119.0009 C6HNO2+ 1 119.0002 5.73
  120.0444 C7H6NO+ 1 120.0444 0.11
  130.065 C9H8N+ 1 130.0651 -0.82
  132.0444 C8H6NO+ 1 132.0444 -0.23
  140.0497 C10H6N+ 1 140.0495 1.51
  141.0572 C10H7N+ 1 141.0573 -0.43
  146.0116 C6H7ClO2+ 1 146.0129 -9.17
  149.0152 C9H6Cl+ 1 149.0153 -0.46
  150.011 C8H5ClN+ 2 150.0105 3.04
  152.0262 C8H7ClN+ 2 152.0262 0.42
  158.06 C10H8NO+ 1 158.06 -0.24
  159.0675 C10H9NO+ 1 159.0679 -2.52
  166.0053 C8H5ClNO+ 2 166.0054 -0.98
  176.0264 C10H7ClN+ 1 176.0262 1.62
  178.0056 C9H5ClNO+ 1 178.0054 0.91
  193.029 C10H8ClNO+ 1 193.0289 0.81
  194.0368 C10H9ClNO+ 1 194.0367 0.28
  204.0212 C11H7ClNO+ 1 204.0211 0.51
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  51.0231 3169 1
  53.0386 38035.1 23
  63.0226 2130.8 1
  63.9948 19301.6 11
  65.0386 55570.9 33
  75.9948 16633.2 10
  77.0387 30353.7 18
  81.0337 2673.9 1
  87.9948 19024.8 11
  91.0058 8230.6 5
  92.0495 654555.3 397
  93.0574 19551.6 11
  94.0651 269456.7 163
  95.0491 113791.4 69
  101.9742 8831.5 5
  103.0058 5013.1 3
  103.0544 4351.8 2
  104.0495 1366165.2 830
  106.0654 3356.9 2
  111.044 3594.3 2
  116.0491 3411.2 2
  116.9976 3366 2
  119.0009 10528.4 6
  120.0444 9914.4 6
  130.065 19810.7 12
  132.0444 14763 8
  140.0497 10086.1 6
  141.0572 12317.6 7
  146.0116 128994.7 78
  149.0152 35420.6 21
  150.011 11633.8 7
  152.0262 3811.1 2
  158.06 4727.2 2
  159.0675 5227.6 3
  166.0053 5877.1 3
  176.0264 24693.6 15
  178.0056 9733.2 5
  193.029 99071.8 60
  194.0368 47476.3 28
  204.0212 1643170.6 999
//