ACCESSION: MSBNK-BAFG-CSL2311107115
RECORD_TITLE: 1-Oxo-ibuprofen; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-05r3-9700000000-3374114cdfc163f010be
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  43.0268 5.6 327
  55.0589 4.1 239
  57.076 1.8 105
  65.0426 4 233
  67.0581 2.3 134
  69.0373 0.6 35
  69.0738 0.6 35
  77.0412 13.3 777
  77.0627 0.7 40
  78.0478 0.9 52
  79.0568 8.2 479
  81.0736 1.5 87
  83.0505 0.4 23
  91.0554 17.1 999
  91.0803 0.6 35
  93.0715 0.9 52
  95.0503 0.7 40
  103.0546 5.3 309
  104.0632 0.8 46
  105.0702 10.9 636
  107.0494 1.3 75
  107.0856 0.5 29
  115.0539 8.3 484
  116.063 1.3 75
  117.0693 6.7 391
  119.085 1.3 75
  121.0653 0.5 29
  123.0419 0.6 35
  127.0551 1.3 75
  128.0615 5.6 327
  129.0703 2 116
  130.0771 0.5 29
  131.0856 0.7 40
  133.0995 0.5 29
  141.0691 3.6 210
  142.0781 0.7 40
//