ACCESSION: MSBNK-Eawag-EQ369006
RECORD_TITLE: Meclofenamic Acid; LC-ESI-QFT; MS2; CE: 90; 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 3690

CH$NAME: Meclofenamic Acid
CH$NAME: 2-(2,6-dichloro-3-methylanilino)benzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₁Cl₂NO₂
CH$EXACT_MASS: 295.01668
CH$SMILES: CC1=C(C(=C(C=C1)Cl)NC2=CC=CC=C2C(=O)O)Cl
CH$IUPAC: InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)
CH$LINK: CAS 644-62-2
CH$LINK: CHEBI 6710
CH$LINK: KEGG C07117
CH$LINK: PUBCHEM CID:4037
CH$LINK: INCHIKEY SBDNJUWAMKYJOX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3897
CH$LINK: COMPTOX DTXSID0048559

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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 14.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 296.0233
MS$FOCUSED_ION: PRECURSOR_M/Z 296.024
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$SPLASH: splash10-0563-0980000000-54fb4017b6a67acb639b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -0.69
  75.0228 C6H3+ 1 75.0229 -1.82
  76.0306 C6H4+ 1 76.0308 -1.6
  77.0384 C6H5+ 1 77.0386 -1.77
  89.0385 C7H5+ 1 89.0386 -1.31
  92.0255 C6H4O+ 1 92.0257 -1.26
  95.0491 C6H7O+ 1 95.0491 -0.33
  104.0494 C7H6N+ 1 104.0495 -0.92
  105.0334 C7H5O+ 1 105.0335 -0.58
  105.0448 C6H5N2+ 1 105.0447 0.53
  128.0493 C9H6N+ 1 128.0495 -1.29
  128.062 C10H8+ 1 128.0621 -0.01
  129.0573 C9H7N+ 1 129.0573 -0.08
  130.0288 C8H4NO+ 1 130.0287 0.15
  140.0495 C10H6N+ 1 140.0495 0.46
  146.06 C9H8NO+ 1 146.06 -0.07
  150.0466 C12H6+ 1 150.0464 1.06
  151.0542 C12H7+ 1 151.0542 -0.11
  152.062 C12H8+ 1 152.0621 -0.01
  153.0573 C11H7N+ 1 153.0573 0.06
  153.0699 C12H9+ 1 153.0699 0.22
  154.0651 C11H8N+ 1 154.0651 -0.1
  155.0604 C10H7N2+ 1 155.0604 -0.03
  155.0729 C11H9N+ 1 155.073 -0.2
  164.0495 C12H6N+ 1 164.0495 -0.03
  166.0653 C12H8N+ 1 166.0651 1.29
  167.0729 C12H9N+ 1 167.073 0
  169.0648 C12H9O+ 2 169.0648 0.05
  170.0601 C11H8NO+ 1 170.06 0.35
  177.0574 C13H7N+ 1 177.0573 0.28
  178.0652 C13H8N+ 1 178.0651 0.42
  179.0616 C11H12Cl+ 1 179.0622 -3.32
  179.073 C13H9N+ 1 179.073 0.11
  180.0807 C13H10N+ 1 180.0808 -0.31
  182.06 C12H8NO+ 1 182.06 -0.11
  183.0679 C12H9NO+ 1 183.0679 0.35
  185.0473 C11H7NO2+ 1 185.0471 0.87
  188.0262 C11H7ClN+ 2 188.0262 0.3
  190.0652 C14H8N+ 1 190.0651 0.18
  194.0604 C13H8NO+ 1 194.06 1.65
  195.0678 C13H9NO+ 1 195.0679 -0.33
  196.0757 C13H10NO+ 1 196.0757 0.3
  200.0262 C12H7ClN+ 1 200.0262 0.18
  206.0601 C14H8NO+ 1 206.06 0.48
  207.068 C14H9NO+ 1 207.0679 0.6
  208.0758 C14H10NO+ 1 208.0757 0.38
  211.0629 C13H9NO2+ 1 211.0628 0.62
  212.0261 C13H7ClN+ 1 212.0262 -0.39
  213.034 C13H8ClN+ 1 213.034 0.15
  214.0419 C13H9ClN+ 1 214.0418 0.26
  215.0497 C13H10ClN+ 1 215.0496 0.1
  216.0211 C12H7ClNO+ 1 216.0211 -0.08
  217.0289 C12H8ClNO+ 1 217.0289 -0.2
  224.0266 C14H7ClN+ 1 224.0262 1.95
  227.0131 C13H6ClNO+ 1 227.0132 -0.59
  228.021 C13H7ClNO+ 1 228.0211 -0.21
  229.029 C13H8ClNO+ 1 229.0289 0.51
  234.995 C12H7Cl2N+ 1 234.995 0.19
  241.029 C14H8ClNO+ 1 241.0289 0.57
  242.0368 C14H9ClNO+ 1 242.0367 0.17
  243.0446 C14H10ClNO+ 1 243.0445 0.32
  245.0238 C13H8ClNO2+ 1 245.0238 0.01
  262.9901 C13H7Cl2NO+ 1 262.9899 0.57
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  53.0385 207487.4 2
  75.0228 150189.4 2
  76.0306 209995.1 3
  77.0384 625358.9 8
  89.0385 155352.7 2
  92.0255 164979 2
  95.0491 505559.8 7
  104.0494 72268.3 1
  105.0334 321893.2 4
  105.0448 383251.4 5
  128.0493 214446.8 3
  128.062 142436.9 2
  129.0573 162135.4 2
  130.0288 159492.3 2
  140.0495 134480.4 1
  146.06 138625.4 1
  150.0466 249313.6 3
  151.0542 1774650 25
  152.062 8167184.5 117
  153.0573 1965826.8 28
  153.0699 2113731.8 30
  154.0651 476342.1 6
  155.0604 264611.8 3
  155.0729 882382.1 12
  164.0495 555927.5 7
  166.0653 120315 1
  167.0729 167897.5 2
  169.0648 2757250 39
  170.0601 172085.9 2
  177.0574 2292039 32
  178.0652 32114410 462
  179.0616 1801136.2 25
  179.073 24149984 347
  180.0807 69432896 999
  182.06 1586670.2 22
  183.0679 1034625.6 14
  185.0473 360756.8 5
  188.0262 159923.4 2
  190.0652 201114.8 2
  194.0604 355488.2 5
  195.0678 155732.1 2
  196.0757 1462447.6 21
  200.0262 1305912 18
  206.0601 3467092 49
  207.068 10655895 153
  208.0758 32736576 471
  211.0629 1362510.2 19
  212.0261 161375.3 2
  213.034 5257971.5 75
  214.0419 30275098 435
  215.0497 6352536.5 91
  216.0211 1111350.8 15
  217.0289 946723.2 13
  224.0266 230353.2 3
  227.0131 125696.1 1
  228.021 372353.8 5
  229.029 73728.6 1
  234.995 779108.6 11
  241.029 1565648.8 22
  242.0368 33326600 479
  243.0446 22038478 317
  245.0238 554403 7
  262.9901 586563.2 8
//