ACCESSION: MSBNK-BAFG-CSL2311107117
RECORD_TITLE: 1-Oxo-ibuprofen; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-00ou-9500000000-6f3baeedd34f0a7d6c72
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  43.026 5.1 322
  51.0283 1.8 113
  53.0445 0.6 37
  55.0604 1.1 69
  57.076 1 63
  65.0412 5.3 335
  67.0577 1.6 101
  69.0385 0.5 31
  77.0416 15.8 999
  77.0676 0.7 44
  78.0482 1.8 113
  79.0567 6.1 385
  81.0719 0.4 25
  89.0414 0.8 50
  91.0556 15.2 961
  93.0729 0.7 44
  95.0506 0.4 25
  102.046 0.9 56
  103.0547 5.1 322
  104.0621 0.6 37
  105.0704 4.9 309
  105.0872 0.5 31
  107.049 1.1 69
  115.0533 10.4 657
  116.0611 1.1 69
  117.0701 3.2 202
  119.0864 0.4 25
  127.0547 1.9 120
  128.0612 4.3 271
  129.0679 0.9 56
  130.0773 0.5 31
  141.0688 2.5 158
//