ACCESSION: MSBNK-BAFG-CSL23111010830
RECORD_TITLE: 1-(2,6-Dichlorophenyl)-2-indolinone; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0ufr-4900000000-449bb767fd53701771c5
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  50.0255 4.1 79
  62.0209 1 19
  63.029 3.9 75
  73.012 2.5 48
  74.0215 23.8 459
  75.0287 12.6 243
  76.0357 3.1 59
  77.0441 42.3 815
  78.0524 1.8 34
  79.0594 3.1 59
  83.9821 0.5 9
  84.9933 0.7 13
  86.0192 0.5 9
  87.0269 1.3 25
  89.0421 6.5 125
  98.018 5.1 98
  99.0248 10.5 202
  100.0286 3.5 67
  101.0432 3.9 75
  102.0491 4.6 88
  104.0522 0.7 13
  108.9865 4 77
  110.0176 1.1 21
  111.0251 0.9 17
  113.0406 2 38
  114.0434 0.9 17
  115.0565 1.1 21
  122.0173 1.1 21
  123.0239 1.8 34
  124.0298 1.4 27
  125.0406 9.4 181
  126.0483 12.7 244
  127.0507 7.4 142
  128.0533 3.4 65
  129.0557 1.2 23
  137.0373 0.8 15
  139.0583 1.1 21
  140.0507 2.4 46
  149.0394 6.8 131
  150.0476 51.8 999
  151.0554 39.4 759
  152.0613 21.9 422
  153.059 3.7 71
  163.0519 0.6 11
  164.0484 1.4 27
  165.0567 0.6 11
  175.0415 2.8 54
  176.0506 6.3 121
  177.0582 19.5 376
  178.0661 19.2 370
  179.0716 2.6 50
//