ACCESSION: MSBNK-BAFG-CSL23111010818
RECORD_TITLE: 1-(2,6-Dichlorophenyl)-2-indolinone; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-004i-1910000000-4b154fc88e4ae8f18ec2
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  74.0209 4.7 69
  75.029 1.6 23
  77.0443 42.5 630
  78.0411 0.8 11
  79.0595 13.2 195
  89.0408 2.6 38
  90.0507 1.6 23
  99.0151 1 14
  100.0215 6.3 93
  101.0413 1.1 16
  104.0527 2.2 32
  105.0374 1.1 16
  108.987 18.4 273
  109.998 0.7 10
  111.0015 0.8 11
  125.0405 1.7 25
  126.0486 0.7 10
  127.0567 3.7 54
  128.0512 2.4 35
  135.9971 3.8 56
  139.0554 0.9 13
  140.0514 1.5 22
  144.9609 8.8 130
  149.0444 0.9 13
  150.0468 9.2 136
  151.0555 54.3 806
  152.0624 28.6 424
  153.0616 8 118
  154.0681 2 29
  164.0026 3.1 46
  165.0608 1.6 23
  166.0657 1.9 28
  171.9716 1.9 28
  172.9666 2.3 34
  176.049 2.6 38
  177.0583 29.7 440
  178.0658 52 771
  179.0739 67.3 999
  180.0805 34.4 510
  207.0649 9.2 136
  208.075 2.9 43
  213.0345 1.4 20
  214.0419 49.1 728
//