ACCESSION: MSBNK-Eawag-EQ372007
RECORD_TITLE: Quinmerac; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-0006-0900000000-3484311a84900ea062bc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.015 C4H2+ 1 50.0151 -2.63
  62.0149 C5H2+ 1 62.0151 -2.44
  63.0229 C5H3+ 1 63.0229 -0.9
  64.0307 C5H4+ 1 64.0308 -0.65
  65.0386 C5H5+ 1 65.0386 -0.41
  66.0464 C5H6+ 1 66.0464 -0.18
  72.9838 C3H2Cl+ 1 72.984 -1.7
  74.015 C6H2+ 1 74.0151 -0.97
  75.0228 C6H3+ 1 75.0229 -1.55
  76.0307 C6H4+ 1 76.0308 -0.55
  87.0229 C7H3+ 1 87.0229 -0.53
  88.0182 C6H2N+ 1 88.0182 0.39
  88.0307 C7H4+ 1 88.0308 -0.02
  89.0385 C7H5+ 1 89.0386 -0.41
  90.0464 C7H6+ 1 90.0464 0.2
  92.0256 C6H4O+ 1 92.0257 -0.18
  96.984 C5H2Cl+ 1 96.984 0.37
  97.9792 C4HClN+ 1 97.9792 -0.24
  98.9996 C5H4Cl+ 1 98.9996 -0.24
  99.0229 C8H3+ 1 99.0229 -0.47
  102.0464 C8H6+ 1 102.0464 -0.21
  113.0386 C9H5+ 1 113.0386 -0.15
  114.0339 C8H4N+ 1 114.0338 0.39
  114.0464 C9H6+ 1 114.0464 -0.01
  115.0416 C8H5N+ 1 115.0417 -0.09
  115.0542 C9H7+ 1 115.0542 0.12
  116.0494 C8H6N+ 1 116.0495 -0.57
  117.0334 C8H5O+ 2 117.0335 -0.78
  118.0413 C8H6O+ 2 118.0413 -0.39
  120.0206 C7H4O2+ 2 120.0206 -0.17
  122.9996 C7H4Cl+ 1 122.9996 -0.2
  123.9948 C6H3ClN+ 2 123.9949 -0.75
  131.0491 C9H7O+ 1 131.0491 -0.16
  132.057 C9H8O+ 1 132.057 0.1
  133.0521 C8H7NO+ 1 133.0522 -0.64
  136.0073 C8H5Cl+ 1 136.0074 -0.8
  139.0416 C10H5N+ 1 139.0417 -0.72
  140.0495 C10H6N+ 1 140.0495 -0.11
  141.0572 C10H7N+ 1 141.0573 -0.5
  148.0072 C9H5Cl+ 1 148.0074 -1.55
  149.0153 C9H6Cl+ 1 149.0153 0.11
  150.0105 C8H5ClN+ 2 150.0105 0.11
  157.0521 C10H7NO+ 1 157.0522 -0.73
  161.0027 C9H4ClN+ 1 161.0027 0.07
  168.0212 C8H7ClNO+ 2 168.0211 0.49
  174.0105 C10H5ClN+ 1 174.0105 0.21
  175.0183 C10H6ClN+ 1 175.0183 -0.1
  176.0263 C10H7ClN+ 1 176.0262 0.55
  194.0365 C10H9ClNO+ 1 194.0367 -0.92
  204.021 C11H7ClNO+ 1 204.0211 -0.33
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  50.015 31568.2 1
  62.0149 87605.5 4
  63.0229 543262.1 26
  64.0307 53822.7 2
  65.0386 310943.6 15
  66.0464 117544.4 5
  72.9838 105781.4 5
  74.015 74951.8 3
  75.0228 33739.8 1
  76.0307 120023.8 5
  87.0229 269711.1 13
  88.0182 107039.5 5
  88.0307 910135.1 44
  89.0385 943433.4 46
  90.0464 3340565.8 165
  92.0256 242500.5 11
  96.984 56882.7 2
  97.9792 45296.5 2
  98.9996 408856.1 20
  99.0229 38067 1
  102.0464 683156.2 33
  113.0386 6211839 306
  114.0339 909527.8 44
  114.0464 8726175 431
  115.0416 205786.3 10
  115.0542 201043.4 9
  116.0494 53225.7 2
  117.0334 205245.4 10
  118.0413 1499292.1 74
  120.0206 81355.2 4
  122.9996 788902.6 38
  123.9948 67610.7 3
  131.0491 160708 7
  132.057 4302234.5 212
  133.0521 159427.3 7
  136.0073 73325.4 3
  139.0416 73484.4 3
  140.0495 20223996 999
  141.0572 13640278 673
  148.0072 70626.9 3
  149.0153 12182279 601
  150.0105 510854.4 25
  157.0521 105963.6 5
  161.0027 118863.3 5
  168.0212 40212.1 1
  174.0105 178821.5 8
  175.0183 248343.4 12
  176.0263 201882.6 9
  194.0365 52407.8 2
  204.021 44573.4 2
//