ACCESSION: MSBNK-BAFG-CSL2311107124
RECORD_TITLE: 1-Oxo-ibuprofen; LC-ESI-QTOF; MS2; 50 V
DATE: 2023.11.10
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$NAME: 1-Oxo-ibuprofen
CH$COMPOUND_CLASS: Pharmaceutical; Transformation_product
CH$FORMULA: C₁₃H₁₆O₃
CH$EXACT_MASS: 220.1099
CH$SMILES: CC(C)C(=O)C1=CC=C(C=C1)C(C)C(=O)O
CH$IUPAC: InChI=1S/C13H16O3/c1-8(2)12(14)11-6-4-10(5-7-11)9(3)13(15)16/h4-9H,1-3H3,(H,15,16)
CH$LINK: CAS 65813-55-0
CH$LINK: INCHIKEY RCINGEKPKJQCMO-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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 10.239 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 221.1172
MS$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$SPLASH: splash10-0ar3-8900000000-31d47a318a02a99e303e
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  43.0265 7.9 311
  53.0442 0.7 27
  55.06 5.3 209
  57.0741 2.4 94
  65.0427 2.9 114
  67.0583 5.3 209
  69.0385 0.7 27
  69.0732 1.3 51
  77.0415 12 473
  77.0795 0.5 19
  78.0497 0.7 27
  79.0571 8.8 347
  81.0709 4.6 181
  83.0512 0.6 23
  83.0863 0.8 31
  91.0559 19.7 777
  92.0624 0.7 27
  93.0718 1.8 71
  95.0873 0.6 23
  103.055 4.5 177
  104.0641 1.3 51
  105.0704 25.3 999
  105.0995 0.6 23
  107.0486 1.7 67
  107.0854 1.3 51
  109.0662 0.7 27
  109.1007 1.2 47
  111.0803 1.5 59
  115.0543 6.2 244
  116.0624 1.1 43
  117.0695 7.9 311
  119.0864 3.3 130
  121.0668 1.4 55
  121.103 0.5 19
  122.0722 0.5 19
  123.0441 1.1 43
  127.0548 1.1 43
  128.0609 2.9 114
  129.0691 2.7 106
  130.0766 0.8 31
  131.0501 0.4 15
  131.0847 1.5 59
  132.0925 0.4 15
  133.0663 0.5 19
  133.1014 3.2 126
  135.0821 0.9 35
  137.0589 0.6 23
  138.0652 1.2 47
  141.0695 2.5 98
  142.0789 3 118
  145.1017 1.1 43
  163.1125 0.7 27
//