ACCESSION: MSBNK-LCSB-LU115005
RECORD_TITLE: 1-(2,6-Dichlorophenyl)-2-indolinone; LC-ESI-QFT; MS2; CE: 75; 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 9003
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9001
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 3560791.625
MS$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$SPLASH: splash10-03di-2790000000-3a1c220fe81c57d40a4f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 1.61
53.0386 C4H5+ 1 53.0386 1.18
66.0463 C5H6+ 1 66.0464 -1.88
76.0182 C5H2N+ 1 76.0182 -0.22
77.0384 C6H5+ 1 77.0386 -2.47
79.0542 C6H7+ 1 79.0542 -0.06
81.0335 C5H5O+ 2 81.0335 0.26
84.984 C4H2Cl+ 1 84.984 0.41
86.9633 C3ClO+ 2 86.9632 0.9
89.0385 C7H5+ 1 89.0386 -0.54
90.0465 C7H6+ 1 90.0464 0.58
91.0544 C7H7+ 1 91.0542 1.52
94.0413 C6H6O+ 2 94.0413 0.32
95.0492 C6H7O+ 2 95.0491 0.11
96.0445 C5H6NO+ 1 96.0444 1.36
98.9995 C5H4Cl+ 1 98.9996 -0.97
100.0182 C7H2N+ 1 100.0182 0.02
104.0494 C7H6N+ 1 104.0495 -0.34
105.0335 C7H5O+ 2 105.0335 0.48
107.0492 C7H7O+ 2 107.0491 0.2
108.9841 C6H2Cl+ 1 108.984 1.08
111.9949 C5H3ClN+ 2 111.9949 0.58
112.9789 C5H2ClO+ 2 112.9789 -0.02
117.0574 C8H7N+ 1 117.0573 0.87
118.0291 C7H4NO+ 1 118.0287 3.04
118.0413 C8H6O+ 2 118.0413 -0.08
120.9606 C4H3Cl2+ 1 120.9606 -0.4
125.0151 C7H6Cl+ 1 125.0153 -1.01
126.0105 C6H5ClN+ 2 126.0105 0.13
126.9946 C6H4ClO+ 2 126.9945 0.68
128.0022 C6H5ClO+ 2 128.0023 -0.74
132.0444 C8H6NO+ 1 132.0444 -0.09
132.9609 C5H3Cl2+ 1 132.9606 1.88
133.0523 C8H7NO+ 1 133.0522 0.74
135.995 C7H3ClN+ 2 135.9949 1.09
137.0028 C7H4ClN+ 2 137.0027 1.21
138.0103 C7H5ClN+ 2 138.0105 -1.65
144.9606 C6H3Cl2+ 1 144.9606 -0.04
151.0543 C12H7+ 1 151.0542 0.41
152.0621 C12H8+ 1 152.0621 0.02
153.0701 C12H9+ 1 153.0699 1.64
154.0055 C7H5ClNO+ 1 154.0054 0.39
159.9715 C6H4Cl2N+ 2 159.9715 -0.1
162.9711 C6H5Cl2O+ 1 162.9712 -0.38
164.001 C9H5ClO+ 2 164.0023 -7.94
166.0053 C8H5ClNO+ 1 166.0054 -0.53
166.065 C12H8N+ 1 166.0651 -0.53
169.0649 C12H9O+ 1 169.0648 0.56
171.9715 C7H4Cl2N+ 2 171.9715 0.1
172.9668 C9ClNO+ 1 172.9663 3.04
177.0574 C13H7N+ 1 177.0573 0.28
178.0652 C13H8N+ 1 178.0651 0.21
179.073 C13H9N+ 1 179.073 0.4
180.0808 C13H10N+ 1 180.0808 0.08
181.065 C13H9O+ 1 181.0648 0.97
196.0755 C13H10NO+ 1 196.0757 -0.95
199.9667 C8H4Cl2NO+ 1 199.9664 1.44
201.034 C12H8ClN+ 1 201.034 0.17
207.068 C14H9NO+ 1 207.0679 0.63
208.0758 C14H10NO+ 1 208.0757 0.43
213.0346 C13H8ClN+ 1 213.034 2.97
214.0418 C13H9ClN+ 1 214.0418 0.06
215.0493 C13H10ClN+ 1 215.0496 -1.62
241.0295 C14H8ClNO+ 1 241.0289 2.43
242.0372 C14H9ClNO+ 1 242.0367 2.19
243.0442 C14H10ClNO+ 1 243.0445 -1.38
248.0026 C13H8Cl2N+ 1 248.0028 -1.07
250.0185 C13H10Cl2N+ 1 250.0185 0.08
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
51.023 4940 3
53.0386 35400.8 21
66.0463 4486.2 2
76.0182 4438.3 2
77.0384 12249.4 7
79.0542 371671.2 226
81.0335 3882.2 2
84.984 9183.5 5
86.9633 6230.1 3
89.0385 4492.2 2
90.0465 4473.9 2
91.0544 6062.9 3
94.0413 6249.1 3
95.0492 117292.9 71
96.0445 6976.3 4
98.9995 3788.9 2
100.0182 6574.2 4
104.0494 42778.2 26
105.0335 112390.4 68
107.0492 24400.3 14
108.9841 13035.1 7
111.9949 3200.2 1
112.9789 2584.2 1
117.0574 4765.2 2
118.0291 3220.6 1
118.0413 6632.8 4
120.9606 3235.6 1
125.0151 3767.2 2
126.0105 3516 2
126.9946 4451.6 2
128.0022 5636.5 3
132.0444 66365.8 40
132.9609 8396.2 5
133.0523 9820.4 5
135.995 4461.9 2
137.0028 2784.5 1
138.0103 3164.5 1
144.9606 8471.8 5
151.0543 3265.5 1
152.0621 10622.1 6
153.0701 4850.6 2
154.0055 22146.1 13
159.9715 4946.8 3
162.9711 15758.9 9
164.001 118805.1 72
166.0053 5725.1 3
166.065 6401 3
169.0649 36271.8 22
171.9715 374890.1 228
172.9668 96949.8 59
177.0574 16037.4 9
178.0652 80471.2 49
179.073 163557.8 99
180.0808 430185.1 261
181.065 3566.1 2
196.0755 4311.5 2
199.9667 4241 2
201.034 14084.4 8
207.068 37527 22
208.0758 377836.4 230
213.0346 4649.2 2
214.0418 1640601.1 999
215.0493 20133.1 12
241.0295 6825.7 4
242.0372 15373.7 9
243.0442 13416 8
248.0026 8153.6 4
250.0185 8988.4 5
//
