MassBank Record: MSBNK-BAFG-CSL2311107124
ACCESSION: MSBNK-BAFG-CSL2311107124
RECORD_TITLE: 1-Oxo-ibuprofen; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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: splash10-0ar3-8900000000-31d47a318a02a99e303e
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
43.0265 7.9 311
53.0442 0.7 27
55.06 5.3 209
57.0741 2.4 94
65.0427 2.9 114
67.0583 5.3 209
69.0385 0.7 27
69.0732 1.3 51
77.0415 12 473
77.0795 0.5 19
78.0497 0.7 27
79.0571 8.8 347
81.0709 4.6 181
83.0512 0.6 23
83.0863 0.8 31
91.0559 19.7 777
92.0624 0.7 27
93.0718 1.8 71
95.0873 0.6 23
103.055 4.5 177
104.0641 1.3 51
105.0704 25.3 999
105.0995 0.6 23
107.0486 1.7 67
107.0854 1.3 51
109.0662 0.7 27
109.1007 1.2 47
111.0803 1.5 59
115.0543 6.2 244
116.0624 1.1 43
117.0695 7.9 311
119.0864 3.3 130
121.0668 1.4 55
121.103 0.5 19
122.0722 0.5 19
123.0441 1.1 43
127.0548 1.1 43
128.0609 2.9 114
129.0691 2.7 106
130.0766 0.8 31
131.0501 0.4 15
131.0847 1.5 59
132.0925 0.4 15
133.0663 0.5 19
133.1014 3.2 126
135.0821 0.9 35
137.0589 0.6 23
138.0652 1.2 47
141.0695 2.5 98
142.0789 3 118
145.1017 1.1 43
163.1125 0.7 27
//