ACCESSION: MSBNK-BAFG-CSL23111010819
RECORD_TITLE: 1-(2,6-Dichlorophenyl)-2-indolinone; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0fb9-1900000000-220c7f5dd127cfaefb3f
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  50.025 0.9 19
  63.0294 0.7 15
  72.9922 0.5 10
  74.0211 7.3 160
  75.0288 2.8 61
  77.0444 33.3 731
  78.0364 0.7 15
  78.0485 0.9 19
  79.0581 7.3 160
  89.0421 2.5 54
  90.0513 1 21
  99.0196 1.3 28
  100.0221 4.9 107
  101.0406 1.6 35
  102.0339 0.5 10
  102.0473 0.9 19
  104.0536 1.5 32
  105.0347 0.8 17
  108.9864 12.8 281
  109.9956 0.8 17
  111.0012 0.6 13
  115.0608 0.5 10
  125.0405 3.4 74
  126.0468 2.4 52
  127.0567 4.9 107
  128.052 3.8 83
  135.9966 1.3 28
  139.0558 1.2 26
  140.0503 2.6 57
  144.9623 3.2 70
  149.0396 2 43
  150.0481 18.6 408
  151.0554 45.5 999
  152.062 30.2 663
  153.0603 5.8 127
  154.0658 1.5 32
  164.003 0.6 13
  164.0451 0.7 15
  172.967 0.5 10
  175.042 0.5 10
  176.0508 3.4 74
  177.0575 29.2 641
  178.0657 43.6 957
  179.0729 36.4 799
  180.0817 11 241
  206.0595 0.5 10
  207.0676 3.5 76
  213.0302 0.7 15
  214.0423 9.5 208
//