MassBank Record: MSBNK-BAFG-CSL23111010826
ACCESSION: MSBNK-BAFG-CSL23111010826
RECORD_TITLE: 1-(2,6-Dichlorophenyl)-2-indolinone; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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-9700000000-248e05c4ec5e1838263a
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
49.0159 1.3 43
50.0252 10 331
61.0145 1.1 36
62.0233 2.3 76
63.0296 4.6 152
72.9875 0.6 19
73.0126 3.8 126
74.0213 28.8 955
75.0288 13.1 434
76.0361 5.6 185
77.0442 26.1 866
78.053 1.9 63
79.061 1.1 36
83.9821 0.7 23
85.0117 0.6 19
86.0192 1.9 63
87.0278 2.7 89
88.0321 0.6 19
89.0433 4 132
90.041 0.4 13
97.0119 0.8 26
98.0182 10.8 358
99.026 11.2 371
100.0339 4 132
101.0413 2.8 92
102.0489 3.5 116
103.0425 0.5 16
104.0515 0.7 23
108.9863 0.5 16
109.0105 0.8 26
110.0173 2 66
111.0264 1.5 49
112.0186 0.4 13
113.0403 1.2 39
114.0412 0.5 16
122.0163 1.7 56
123.0235 2.5 82
124.031 2 66
125.0406 5.1 169
126.0479 8.3 275
127.0503 2.8 92
128.0504 0.9 29
128.0657 0.5 16
139.0484 0.5 16
140.051 0.6 19
149.0385 6.5 215
150.0472 30.1 999
151.0554 12.6 418
152.0556 5.8 192
164.0462 0.5 16
175.0427 2.7 89
176.0516 3.1 102
177.0572 5 165
178.0663 3.5 116
//