ACCESSION: MSBNK-BAFG-CSL2311107112
RECORD_TITLE: 1-Oxo-ibuprofen; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0a4i-4900000000-e0d924016b1ce6731b66
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  43.0258 10.3 238
  55.0596 7.2 166
  57.0749 3.5 81
  65.0426 1.3 30
  67.0582 6.9 159
  69.0386 1.2 27
  69.0732 2.7 62
  77.0412 7 162
  78.0491 0.6 13
  79.0574 8.7 201
  81.0721 6.6 152
  83.0508 1.3 30
  83.0861 1.8 41
  91.0557 18.4 426
  92.0633 0.8 18
  93.0707 3.9 90
  95.0871 2 46
  103.0547 2.9 67
  104.0632 0.6 13
  105.0708 43.1 999
  107.0505 1.3 30
  107.0864 3.9 90
  109.0649 1.5 34
  109.1013 7.7 178
  111.0808 4.1 95
  115.0547 2.4 55
  116.0626 0.9 20
  117.0701 7.1 164
  119.0858 7.1 164
  121.0647 5.1 118
  121.1 1.4 32
  123.0435 0.6 13
  123.0796 0.8 18
  123.116 0.6 13
  127.0524 0.4 9
  128.0618 2.4 55
  129.0701 3.6 83
  130.0794 0.7 16
  131.0853 4.9 113
  132.0937 1.4 32
  133.0671 0.8 18
  133.1013 26.6 616
  134.106 0.7 16
  135.0806 2.2 50
  137.0585 0.5 11
  137.0956 1.6 37
  138.0682 2.3 53
  141.0708 1.8 41
  142.0779 5.3 122
  145.1015 1.8 41
  147.1163 1.7 39
  153.0927 0.5 11
  157.1015 1.1 25
  163.1104 1.8 41
  173.0971 0.7 16
  175.113 0.9 20
//