ACCESSION: MSBNK-BAFG-CSL23111010826
RECORD_TITLE: 1-(2,6-Dichlorophenyl)-2-indolinone; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0umj-9700000000-248e05c4ec5e1838263a
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  49.0159 1.3 43
  50.0252 10 331
  61.0145 1.1 36
  62.0233 2.3 76
  63.0296 4.6 152
  72.9875 0.6 19
  73.0126 3.8 126
  74.0213 28.8 955
  75.0288 13.1 434
  76.0361 5.6 185
  77.0442 26.1 866
  78.053 1.9 63
  79.061 1.1 36
  83.9821 0.7 23
  85.0117 0.6 19
  86.0192 1.9 63
  87.0278 2.7 89
  88.0321 0.6 19
  89.0433 4 132
  90.041 0.4 13
  97.0119 0.8 26
  98.0182 10.8 358
  99.026 11.2 371
  100.0339 4 132
  101.0413 2.8 92
  102.0489 3.5 116
  103.0425 0.5 16
  104.0515 0.7 23
  108.9863 0.5 16
  109.0105 0.8 26
  110.0173 2 66
  111.0264 1.5 49
  112.0186 0.4 13
  113.0403 1.2 39
  114.0412 0.5 16
  122.0163 1.7 56
  123.0235 2.5 82
  124.031 2 66
  125.0406 5.1 169
  126.0479 8.3 275
  127.0503 2.8 92
  128.0504 0.9 29
  128.0657 0.5 16
  139.0484 0.5 16
  140.051 0.6 19
  149.0385 6.5 215
  150.0472 30.1 999
  151.0554 12.6 418
  152.0556 5.8 192
  164.0462 0.5 16
  175.0427 2.7 89
  176.0516 3.1 102
  177.0572 5 165
  178.0663 3.5 116
//