MassBank Record: MSBNK-BAFG-CSL23111010821
ACCESSION: MSBNK-BAFG-CSL23111010821
RECORD_TITLE: 1-(2,6-Dichlorophenyl)-2-indolinone; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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: splash10-0fb9-2900000000-633d3e9d2552c370d771
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
50.0242 2.4 43
63.0308 1.7 30
72.9918 0.9 16
73.0119 1.2 21
74.0206 16.7 303
75.0283 6 108
76.0371 1.3 23
77.0442 45.9 833
78.0414 0.8 14
78.0527 0.9 16
79.0594 7.2 130
84.9882 0.8 14
89.0427 4.7 85
90.0481 1.2 21
98.018 1 18
99.0223 4.1 74
100.0216 6 108
101.0411 3.9 70
102.0491 2.2 39
104.0517 1.8 32
105.0394 0.8 14
108.9869 12.8 232
109.9927 0.9 16
113.0405 1.3 23
115.056 0.8 14
124.0335 0.8 14
125.0401 8 145
126.0482 7.1 128
127.0553 7.9 143
128.0519 5 90
129.0581 1.2 21
139.0579 1.2 21
140.0515 2.7 49
144.9631 1.3 23
149.0396 3.4 61
150.0471 36 653
151.0554 55 999
152.0622 35.6 646
153.0578 9 163
154.0655 1.1 19
163.054 1.1 19
164.0507 1.7 30
165.0602 0.6 10
175.0441 1.9 34
176.049 5.1 92
177.0582 27.6 501
178.0656 51.3 931
179.0737 22.9 415
180.0815 4.3 78
207.0655 1.1 19
213.0305 0.8 14
214.0409 2.5 45
//