MassBank Record: MSBNK-BAFG-CSL23111010817
ACCESSION: MSBNK-BAFG-CSL23111010817
RECORD_TITLE: 1-(2,6-Dichlorophenyl)-2-indolinone; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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: splash10-0fb9-6900000000-067f97a9fc3295c35f44
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
50.0259 7.2 182
61.0143 0.6 15
62.0226 1.9 48
63.0292 5 126
72.9902 1.1 27
73.0126 3.5 88
74.021 23.8 601
75.0135 0.5 12
75.0283 12.7 321
76.0233 0.6 15
76.036 4.3 108
77.0441 32 809
78.0523 1.9 48
79.0607 1.7 42
83.9788 0.6 15
84.9868 0.5 12
85.0126 0.7 17
86.02 1.2 30
87.0257 2.5 63
88.0326 0.6 15
89.0415 5.1 128
90.0492 0.6 15
97.0066 0.6 15
98.0185 7.5 189
99.0255 9.5 240
100.0318 4 101
101.0403 4.5 113
102.0488 4.3 108
104.0538 0.8 20
108.9853 1.4 35
110.0183 1.3 32
111.0255 1.7 42
112.0272 0.5 12
113.0423 1.2 30
114.0388 0.5 12
115.0593 0.7 17
122.0177 1.7 42
123.0082 0.5 12
123.0239 2 50
124.0311 1.9 48
125.0404 7.6 192
126.0478 10 252
127.05 4.5 113
128.0518 2 50
129.0521 0.5 12
134.0148 0.4 10
137.0393 1.3 32
139.0524 0.4 10
140.0485 1.7 42
149.0397 7.1 179
150.0469 39.5 999
151.0543 21.5 543
152.0581 11.3 285
153.0562 1.4 35
164.0444 0.6 15
175.0385 2.6 65
176.0491 3.9 98
177.0573 11 278
178.0656 8.5 214
179.0659 0.4 10
//