MassBank Record: MSBNK-BAFG-CSL23111010827
ACCESSION: MSBNK-BAFG-CSL23111010827
RECORD_TITLE: 1-(2,6-Dichlorophenyl)-2-indolinone; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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: splash10-0fb9-3900000000-0b775baf429117958b0a
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
50.0255 2.5 55
62.024 0.5 11
63.0306 2.2 49
72.9884 0.7 15
73.0127 1.7 37
74.021 17.8 397
75.0286 8.9 198
76.0361 1.9 42
77.0441 39.9 891
78.0372 0.5 11
78.0502 2.3 51
79.0582 4.1 91
83.9827 0.6 13
84.9873 0.7 15
87.0282 0.9 20
89.0422 4.7 105
90.0483 0.9 20
98.018 2.5 55
99.0258 6.7 149
100.022 3.3 73
101.0418 5.5 122
102.0359 1 22
102.0504 3.1 69
103.0551 0.5 11
104.0523 1.2 26
108.9868 6.3 140
109.9972 0.6 13
113.042 1.3 29
114.0448 0.8 17
115.0575 0.9 20
123.0232 1.2 26
124.0319 1.4 31
125.0401 9.1 203
126.0478 9.4 210
127.0543 7.2 160
128.054 4.4 98
129.0533 0.5 11
137.04 0.8 17
139.0524 1.1 24
140.0494 2 44
149.041 5.2 116
150.0475 44.7 999
151.0554 44.4 992
152.0615 29.7 663
153.0587 6 134
163.0568 0.7 15
164.0518 1 22
175.0456 2.3 51
176.0494 6.4 143
177.0574 28.2 630
178.066 32 715
179.0719 8.6 192
180.081 0.9 20
206.0562 0.5 11
//