ACCESSION: MSBNK-BAFG-CSL2311107114
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$SPLASH: splash10-0563-4900000000-f2193ab6824b29b3b288
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  43.0266 6.1 219
  55.0597 3.7 133
  57.0757 3.9 140
  65.0411 1.5 54
  67.0578 4.9 176
  69.0383 0.6 21
  69.0732 1.7 61
  71.0535 0.4 14
  77.0402 7 252
  79.0571 6 216
  81.0722 5.2 187
  83.0505 1.1 39
  83.0874 2.2 79
  91.0557 13.1 472
  91.0818 0.8 28
  93.0711 2 72
  95.0863 1 36
  103.0545 2 72
  104.0613 0.4 14
  105.0695 22.2 800
  107.0484 0.8 28
  107.0855 3.3 119
  109.0643 1.8 64
  109.1005 6.5 234
  111.0802 4.2 151
  115.0534 3.2 115
  116.0598 0.9 32
  117.0691 4.7 169
  119.0848 4.2 151
  121.0641 4.5 162
  121.0996 1 36
  122.0709 0.5 18
  123.0416 0.6 21
  123.0795 1.7 61
  123.1164 0.7 25
  127.0568 0.5 18
  128.0606 2 72
  129.0699 2 72
  131.0485 0.5 18
  131.0842 3.1 111
  132.0938 0.7 25
  133.1011 27.7 999
  135.0792 2 72
  135.1134 0.6 21
  137.058 0.9 32
  137.0943 3 108
  138.0668 1.5 54
  141.0696 1.6 57
  142.0764 2.6 93
  145.1013 1.1 39
  147.1157 1.4 50
  151.1123 0.5 18
  153.0911 1.3 46
  157.0994 1.7 61
  163.1118 0.8 28
  165.0892 0.7 25
  173.0968 0.5 18
  175.1106 6.6 238
  175.1483 0.7 25
  188.1137 0.4 14
//