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
//