ACCESSION: MSBNK-BAFG-CSL23111010817
RECORD_TITLE: 1-(2,6-Dichlorophenyl)-2-indolinone; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0fb9-6900000000-067f97a9fc3295c35f44
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  50.0259 7.2 182
  61.0143 0.6 15
  62.0226 1.9 48
  63.0292 5 126
  72.9902 1.1 27
  73.0126 3.5 88
  74.021 23.8 601
  75.0135 0.5 12
  75.0283 12.7 321
  76.0233 0.6 15
  76.036 4.3 108
  77.0441 32 809
  78.0523 1.9 48
  79.0607 1.7 42
  83.9788 0.6 15
  84.9868 0.5 12
  85.0126 0.7 17
  86.02 1.2 30
  87.0257 2.5 63
  88.0326 0.6 15
  89.0415 5.1 128
  90.0492 0.6 15
  97.0066 0.6 15
  98.0185 7.5 189
  99.0255 9.5 240
  100.0318 4 101
  101.0403 4.5 113
  102.0488 4.3 108
  104.0538 0.8 20
  108.9853 1.4 35
  110.0183 1.3 32
  111.0255 1.7 42
  112.0272 0.5 12
  113.0423 1.2 30
  114.0388 0.5 12
  115.0593 0.7 17
  122.0177 1.7 42
  123.0082 0.5 12
  123.0239 2 50
  124.0311 1.9 48
  125.0404 7.6 192
  126.0478 10 252
  127.05 4.5 113
  128.0518 2 50
  129.0521 0.5 12
  134.0148 0.4 10
  137.0393 1.3 32
  139.0524 0.4 10
  140.0485 1.7 42
  149.0397 7.1 179
  150.0469 39.5 999
  151.0543 21.5 543
  152.0581 11.3 285
  153.0562 1.4 35
  164.0444 0.6 15
  175.0385 2.6 65
  176.0491 3.9 98
  177.0573 11 278
  178.0656 8.5 214
  179.0659 0.4 10
//