MassBank Record: MSBNK-BAFG-CSL23111010831
ACCESSION: MSBNK-BAFG-CSL23111010831
RECORD_TITLE: 1-(2,6-Dichlorophenyl)-2-indolinone; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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: splash10-0fmj-9300000000-c09c71900ae30913cad1
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
49.0198 2 68
50.0251 13.5 465
61.0127 3.2 110
62.0219 4.1 141
63.0291 6.5 223
72.9892 0.6 20
73.0128 5.2 179
74.0212 29 999
75.0289 12.1 416
76.0359 4.2 144
77.0439 14 482
78.0522 1.3 44
79.0588 0.4 13
83.9767 0.5 17
85.0115 1.5 51
86.0189 3.3 113
87.0279 2.3 79
88.0243 0.6 20
89.0423 2 68
97.0097 1.5 51
98.0187 15.4 530
99.0263 7.7 265
100.0345 2.5 86
101.0402 1.2 41
102.0493 2.1 72
109.0098 1.4 48
110.0171 2.2 75
111.0251 1.6 55
113.0412 1 34
114.0348 0.4 13
122.0168 3.4 117
123.0233 2.8 96
124.0338 1 34
125.0407 2 68
126.0478 2.5 86
127.0457 0.8 27
134.0128 0.6 20
149.0402 2.4 82
150.0482 12.1 416
151.0523 3 103
152.0556 1.6 55
175.0417 1.5 51
176.0497 1.9 65
177.0588 1.4 48
//