ACCESSION: MSBNK-BAFG-CSL2311096362
RECORD_TITLE: Meclofenamic acid; LC-ESI-QTOF; MS2; 120 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Meclofenamic acid
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₄H₁₁Cl₂NO₂
CH$EXACT_MASS: 295.0167
CH$SMILES: Cc1ccc(c(c1Cl)Nc2ccccc2C(=O)O)Cl
CH$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: INCHIKEY SBDNJUWAMKYJOX-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.705 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 296.024
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0ufr-3900000000-f225a3f1772c01a9a7aa
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  51.029 5 155
  73.0087 0.6 18
  74.0176 5.9 183
  75.0251 8.1 251
  76.0199 0.5 15
  76.0317 4.2 130
  77.0406 11.9 369
  78.048 1 31
  85.0067 0.4 12
  86.016 0.9 27
  87.023 2.2 68
  88.0319 0.7 21
  89.0377 1.6 49
  98.0158 4.3 133
  99.0227 6.2 192
  100.0315 1.4 43
  101.0385 4 124
  102.0446 2.4 74
  110.0128 0.9 27
  111.0213 0.8 24
  113.038 2.3 71
  114.0428 0.8 24
  115.0542 0.5 15
  122.0153 0.4 12
  123.0205 1.1 34
  124.03 0.9 27
  125.0372 6.9 214
  126.0453 9 279
  127.0388 0.8 24
  127.0502 3 93
  128.049 1.8 55
  137.0387 1.3 40
  138.0442 0.6 18
  139.0515 0.8 24
  140.0483 1 31
  149.0371 3.8 117
  150.0453 32.2 999
  150.0846 0.6 18
  151.0529 25.7 797
  152.0593 15.5 480
  153.0566 2 62
  164.0468 1.2 37
  175.0407 1.8 55
  176.0487 3.3 102
  177.0562 12.7 394
  178.0645 9.2 285
  179.0713 1.1 34
//