ACCESSION: MSBNK-BAFG-CSL2311107116
RECORD_TITLE: 1-Oxo-ibuprofen; LC-ESI-QTOF; MS2; 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$SPLASH: splash10-004i-0900000000-3a8f16f01787ad7ac3e6
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  43.0249 2.8 11
  57.0763 10 42
  69.0734 3.6 15
  71.0525 3.8 16
  83.0878 6.6 27
  105.0709 9.3 39
  107.086 7.4 31
  109.0644 3 12
  109.1013 14.5 61
  111.081 21.8 91
  119.0863 4.9 20
  121.0647 12.2 51
  121.1008 3.5 14
  123.0806 5.1 21
  123.1171 2.6 10
  133.1018 111.4 469
  134.1086 3.2 13
  135.081 4 16
  135.1163 2.8 11
  137.0963 25.5 107
  147.1165 2.5 10
  151.0762 2.8 11
  151.1109 5.5 23
  153.0911 16.6 70
  157.1015 3.6 15
  165.0909 21.1 89
  175.1126 236.8 999
  175.1443 10.4 43
  203.1441 5.3 22
  221.119 14.6 61
//