MassBank Record: MSBNK-BAFG-CSL23111010819
ACCESSION: MSBNK-BAFG-CSL23111010819
RECORD_TITLE: 1-(2,6-Dichlorophenyl)-2-indolinone; LC-ESI-QTOF; MS2; 80 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$NAME: 1-(2,6-Dichlorophenyl)-2-indolinone
CH$COMPOUND_CLASS: Pharmaceutical; Transformation_product; Diclofenac-lactam
CH$FORMULA: C14H9Cl2NO
CH$EXACT_MASS: 277.0061
CH$SMILES: C1C2=CC=CC=C2N(C1=O)C3=C(C=CC=C3Cl)Cl
CH$IUPAC: InChI=1S/C14H9Cl2NO/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(17)18/h1-7H,8H2
CH$LINK: CAS
15362-40-0
CH$LINK: INCHIKEY
JCICIFOYVSPMHG-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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 12.191 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 278.0134
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: splash10-0fb9-1900000000-220c7f5dd127cfaefb3f
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
50.025 0.9 19
63.0294 0.7 15
72.9922 0.5 10
74.0211 7.3 160
75.0288 2.8 61
77.0444 33.3 731
78.0364 0.7 15
78.0485 0.9 19
79.0581 7.3 160
89.0421 2.5 54
90.0513 1 21
99.0196 1.3 28
100.0221 4.9 107
101.0406 1.6 35
102.0339 0.5 10
102.0473 0.9 19
104.0536 1.5 32
105.0347 0.8 17
108.9864 12.8 281
109.9956 0.8 17
111.0012 0.6 13
115.0608 0.5 10
125.0405 3.4 74
126.0468 2.4 52
127.0567 4.9 107
128.052 3.8 83
135.9966 1.3 28
139.0558 1.2 26
140.0503 2.6 57
144.9623 3.2 70
149.0396 2 43
150.0481 18.6 408
151.0554 45.5 999
152.062 30.2 663
153.0603 5.8 127
154.0658 1.5 32
164.003 0.6 13
164.0451 0.7 15
172.967 0.5 10
175.042 0.5 10
176.0508 3.4 74
177.0575 29.2 641
178.0657 43.6 957
179.0729 36.4 799
180.0817 11 241
206.0595 0.5 10
207.0676 3.5 76
213.0302 0.7 15
214.0423 9.5 208
//