MassBank Record: LU115003

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1-(2,6-Dichlorophenyl)-2-indolinone; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: LU115003
RECORD_TITLE: 1-(2,6-Dichlorophenyl)-2-indolinone; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1150
COMMENT: DATASET 20200303_ENTACT_RP_MIX503
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9038
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9036

CH$NAME: 1-(2,6-Dichlorophenyl)-2-indolinone
CH$NAME: 1-(2,6-dichlorophenyl)-3H-indol-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H9Cl2NO
CH$EXACT_MASS: 277.0061
CH$SMILES: ClC1=CC=CC(Cl)=C1N1C(=O)CC2=C1C=CC=C2
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$LINK: PUBCHEM CID:27211
CH$LINK: INCHIKEY JCICIFOYVSPMHG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 25325

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.314 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 278.0134
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4270572.375
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2

PK$SPLASH: splash10-0400-0190000000-c3afd90d2195197c617f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0542 C6H7+ 1 79.0542 -0.35
  95.0491 C6H7O+ 2 95.0491 -0.05
  104.0496 C7H6N+ 1 104.0495 1.42
  105.0335 C7H5O+ 2 105.0335 0.34
  107.0492 C7H7O+ 2 107.0491 0.2
  118.0413 C8H6O+ 2 118.0413 -0.21
  125.0152 C7H6Cl+ 1 125.0153 -0.16
  132.0444 C8H6NO+ 1 132.0444 0.03
  133.0521 C8H7NO+ 1 133.0522 -1.1
  138.011 C7H5ClN+ 2 138.0105 3.55
  159.9719 C6H4Cl2N+ 2 159.9715 2.47
  164.0009 C9H5ClO+ 2 164.0023 -8.59
  171.9715 C7H4Cl2N+ 2 171.9715 -0.16
  178.0653 C13H8N+ 1 178.0651 1.24
  179.0732 C13H9N+ 1 179.073 1.17
  180.0807 C13H10N+ 1 180.0808 -0.17
  199.9668 C8H4Cl2NO+ 1 199.9664 1.6
  201.0339 C12H8ClN+ 1 201.034 -0.44
  207.0676 C14H9NO+ 1 207.0679 -1.44
  208.0758 C14H10NO+ 1 208.0757 0.43
  214.0418 C13H9ClN+ 1 214.0418 0.06
  215.0496 C13H10ClN+ 1 215.0496 -0.13
  242.0367 C14H9ClNO+ 1 242.0367 -0.27
  243.0446 C14H10ClNO+ 1 243.0445 0.19
  248.0026 C13H8Cl2N+ 1 248.0028 -0.82
  250.0184 C13H10Cl2N+ 1 250.0185 -0.16
  278.0134 C14H10Cl2NO+ 1 278.0134 0.17
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  79.0542 74027.8 51
  95.0491 4710 3
  104.0496 3324.4 2
  105.0335 47322.2 33
  107.0492 40729.4 28
  118.0413 4207.8 2
  125.0152 4355.8 3
  132.0444 143687.5 100
  133.0521 3630.7 2
  138.011 2136.1 1
  159.9719 10126 7
  164.0009 4950.1 3
  171.9715 465740.3 325
  178.0653 2841.4 1
  179.0732 8190 5
  180.0807 152945 106
  199.9668 15325.6 10
  201.0339 7241.3 5
  207.0676 5752.6 4
  208.0758 532969.8 372
  214.0418 1429599.6 999
  215.0496 748663.1 523
  242.0367 31383.3 21
  243.0446 187711.9 131
  248.0026 8875.8 6
  250.0184 139821 97
  278.0134 1005916.4 702
//