MassBank Record: MSBNK-BAFG-CSL2311107112
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
//