ACCESSION: MSBNK-LCSB-LU115002
RECORD_TITLE: 1-(2,6-Dichlorophenyl)-2-indolinone; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
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 9062
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9058
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
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 30
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$FOCUSED_ION: PRECURSOR_INTENSITY 3075889.8125
MS$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$SPLASH: splash10-004i-0090000000-f81d731683b486cbd57b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
132.0443 C8H6NO+ 1 132.0444 -0.67
165.9381 C8Cl2+ 1 165.9372 5.41
171.9714 C7H4Cl2N+ 2 171.9715 -0.61
180.0804 C13H10N+ 1 180.0808 -2.12
199.9666 C8H4Cl2NO+ 1 199.9664 0.53
208.0757 C14H10NO+ 1 208.0757 0.06
214.0416 C13H9ClN+ 1 214.0418 -0.8
215.0495 C13H10ClN+ 1 215.0496 -0.41
242.0365 C14H9ClNO+ 1 242.0367 -0.71
243.0444 C14H10ClNO+ 1 243.0445 -0.69
250.0184 C13H10Cl2N+ 1 250.0185 -0.29
278.0133 C14H10Cl2NO+ 1 278.0134 -0.38
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
132.0443 31105.9 8
165.9381 3903.4 1
171.9714 62576.5 17
180.0804 13714.9 3
199.9666 5731.5 1
208.0757 79246.6 21
214.0416 147400.6 40
215.0495 327575.1 89
242.0365 5981.9 1
243.0444 86655 23
250.0184 40610.7 11
278.0133 3642017.2 999
//