ACCESSION: MSBNK-BAFG-CSL2311107123
RECORD_TITLE: 1-Oxo-ibuprofen; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-00ou-9400000000-94b5fcea16fd5d0768a7
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  43.0258 4.2 317
  55.06 0.6 45
  57.0754 0.4 30
  65.0426 5.1 385
  77.0413 13.2 999
  78.0486 1.7 128
  79.0562 2 151
  89.04 1.1 83
  91.0558 7.7 582
  102.0475 1.1 83
  103.0541 2 151
  105.0686 0.7 52
  115.0539 6.9 522
  116.0605 0.5 37
  117.069 0.7 52
  127.0565 1.2 90
  128.0621 2.4 181
  141.0715 0.7 52
//