MassBank Record: MSBNK-BAFG-CSL23111010828
ACCESSION: MSBNK-BAFG-CSL23111010828
RECORD_TITLE: 1-(2,6-Dichlorophenyl)-2-indolinone; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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: splash10-0umj-9500000000-c15106d4bcb20eef05f2
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
49.016 0.8 42
50.0258 6.8 359
62.0233 2.5 132
63.029 3.9 206
73.0138 4.2 222
74.0212 18.9 999
75.0137 0.6 31
75.0282 9 475
76.0364 3.6 190
77.0444 13.6 718
78.0509 0.6 31
83.9797 0.7 37
85.0126 1.1 58
86.0192 1.9 100
87.0285 2.1 111
88.0248 0.5 26
89.0427 2.5 132
97.0132 0.9 47
98.0182 8.7 459
99.0255 7.5 396
100.0314 1.5 79
101.0423 1.4 74
102.0483 1.5 79
104.0503 0.4 21
109.0087 0.4 21
110.0191 1.6 84
111.0221 1.1 58
113.042 1 52
114.0358 0.4 21
122.0176 2 105
123.0234 1.6 84
124.029 1.4 74
125.0407 2.2 116
126.0487 3.7 195
127.0451 0.9 47
128.0474 0.7 37
134.0148 0.5 26
137.0408 0.5 26
149.0394 2.7 142
150.0469 13.7 724
151.0542 5.2 274
152.0519 1.8 95
153.0576 0.4 21
175.0418 1.4 74
176.0495 1.8 95
177.0571 1.8 95
178.0653 0.9 47
//