ACCESSION: MSBNK-BAFG-CSL23111010828
RECORD_TITLE: 1-(2,6-Dichlorophenyl)-2-indolinone; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0umj-9500000000-c15106d4bcb20eef05f2
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  49.016 0.8 42
  50.0258 6.8 359
  62.0233 2.5 132
  63.029 3.9 206
  73.0138 4.2 222
  74.0212 18.9 999
  75.0137 0.6 31
  75.0282 9 475
  76.0364 3.6 190
  77.0444 13.6 718
  78.0509 0.6 31
  83.9797 0.7 37
  85.0126 1.1 58
  86.0192 1.9 100
  87.0285 2.1 111
  88.0248 0.5 26
  89.0427 2.5 132
  97.0132 0.9 47
  98.0182 8.7 459
  99.0255 7.5 396
  100.0314 1.5 79
  101.0423 1.4 74
  102.0483 1.5 79
  104.0503 0.4 21
  109.0087 0.4 21
  110.0191 1.6 84
  111.0221 1.1 58
  113.042 1 52
  114.0358 0.4 21
  122.0176 2 105
  123.0234 1.6 84
  124.029 1.4 74
  125.0407 2.2 116
  126.0487 3.7 195
  127.0451 0.9 47
  128.0474 0.7 37
  134.0148 0.5 26
  137.0408 0.5 26
  149.0394 2.7 142
  150.0469 13.7 724
  151.0542 5.2 274
  152.0519 1.8 95
  153.0576 0.4 21
  175.0418 1.4 74
  176.0495 1.8 95
  177.0571 1.8 95
  178.0653 0.9 47
//