ACCESSION: MSBNK-BAFG-CSL2311096349
RECORD_TITLE: Meclofenamic acid; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0ufr-1900000000-f12692d3cd4a82bf1846
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  74.0181 3.9 103
  75.0251 6.3 166
  76.0344 2.9 76
  77.0406 12.7 336
  77.0658 1 26
  78.0489 1.4 37
  86.0198 0.7 18
  87.0262 1.1 29
  88.0343 0.6 15
  89.0408 2 52
  98.0153 1.7 45
  99.0223 3.9 103
  100.0302 0.5 13
  100.0544 0.6 15
  101.0372 4 105
  101.0503 0.4 10
  102.0316 1.8 47
  102.0452 2.4 63
  111.0041 0.5 13
  111.0266 0.6 15
  113.0372 2 52
  114.0328 0.5 13
  115.0534 0.5 13
  122.013 0.4 10
  123.0214 0.5 13
  124.0321 0.9 23
  125.0379 7.9 209
  126.0455 9.3 246
  127.0407 1.9 50
  127.0528 3.7 98
  128.049 4 105
  128.0705 0.6 15
  129.0563 0.4 10
  130.0407 0.6 15
  137.0364 0.9 23
  137.0504 0.6 15
  138.0478 0.9 23
  139.0541 0.8 21
  140.0485 1.8 47
  149.0384 3.9 103
  150.0454 33.6 890
  150.0799 0.5 13
  151.0529 37.7 999
  152.0596 25.3 670
  153.0546 5 132
  154.0647 0.5 13
  154.0744 0.5 13
  164.0482 1.7 45
  175.0406 1.3 34
  176.0481 4.2 111
  177.0563 17.2 455
  177.0814 0.9 23
  178.0641 25.8 683
  179.0709 2.7 71
  180.08 0.7 18
  213.0329 0.6 15
//