ACCESSION: MSBNK-BAFG-CSL23111010827
RECORD_TITLE: 1-(2,6-Dichlorophenyl)-2-indolinone; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0fb9-3900000000-0b775baf429117958b0a
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  50.0255 2.5 55
  62.024 0.5 11
  63.0306 2.2 49
  72.9884 0.7 15
  73.0127 1.7 37
  74.021 17.8 397
  75.0286 8.9 198
  76.0361 1.9 42
  77.0441 39.9 891
  78.0372 0.5 11
  78.0502 2.3 51
  79.0582 4.1 91
  83.9827 0.6 13
  84.9873 0.7 15
  87.0282 0.9 20
  89.0422 4.7 105
  90.0483 0.9 20
  98.018 2.5 55
  99.0258 6.7 149
  100.022 3.3 73
  101.0418 5.5 122
  102.0359 1 22
  102.0504 3.1 69
  103.0551 0.5 11
  104.0523 1.2 26
  108.9868 6.3 140
  109.9972 0.6 13
  113.042 1.3 29
  114.0448 0.8 17
  115.0575 0.9 20
  123.0232 1.2 26
  124.0319 1.4 31
  125.0401 9.1 203
  126.0478 9.4 210
  127.0543 7.2 160
  128.054 4.4 98
  129.0533 0.5 11
  137.04 0.8 17
  139.0524 1.1 24
  140.0494 2 44
  149.041 5.2 116
  150.0475 44.7 999
  151.0554 44.4 992
  152.0615 29.7 663
  153.0587 6 134
  163.0568 0.7 15
  164.0518 1 22
  175.0456 2.3 51
  176.0494 6.4 143
  177.0574 28.2 630
  178.066 32 715
  179.0719 8.6 192
  180.081 0.9 20
  206.0562 0.5 11
//