ACCESSION: MSBNK-LCSB-LU115006
RECORD_TITLE: 1-(2,6-Dichlorophenyl)-2-indolinone; LC-ESI-QFT; MS2; CE: 90; 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 8994
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8993
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 3742191.46875
MS$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$SPLASH: splash10-03fr-3960000000-03884c56dea6032152cc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 1.83
53.0386 C4H5+ 1 53.0386 0.89
66.0465 C5H6+ 1 66.0464 0.77
76.0182 C5H2N+ 1 76.0182 -0.32
77.0385 C6H5+ 1 77.0386 -1.18
79.0542 C6H7+ 1 79.0542 -0.06
81.0335 C5H5O+ 2 81.0335 -0.02
84.9839 C4H2Cl+ 1 84.984 -0.49
86.9632 C3ClO+ 2 86.9632 -0.33
89.0385 C7H5+ 1 89.0386 -0.88
90.0464 C7H6+ 1 90.0464 -0.01
91.0542 C7H7+ 1 91.0542 -0.74
94.0413 C6H6O+ 2 94.0413 -0.49
95.0492 C6H7O+ 2 95.0491 0.27
96.0444 C5H6NO+ 1 96.0444 0.57
98.9996 C5H4Cl+ 1 98.9996 -0.27
100.0182 C7H2N+ 1 100.0182 0.02
104.0494 C7H6N+ 1 104.0495 -0.34
105.0336 C7H5O+ 2 105.0335 0.63
107.0492 C7H7O+ 2 107.0491 0.62
108.984 C6H2Cl+ 1 108.984 0.45
111.995 C5H3ClN+ 2 111.9949 1.26
112.9786 C5H2ClO+ 2 112.9789 -2.18
117.0572 C8H7N+ 1 117.0573 -1.21
118.0288 C7H4NO+ 1 118.0287 0.72
120.9607 C4H3Cl2+ 1 120.9606 0.35
125.0153 C7H6Cl+ 1 125.0153 0.15
126.0109 C6H5ClN+ 2 126.0105 3.04
126.9945 C6H4ClO+ 2 126.9945 0.02
128.0025 C6H5ClO+ 2 128.0023 1.17
132.0443 C8H6NO+ 1 132.0444 -1.01
132.9608 C5H3Cl2+ 1 132.9606 0.97
133.0523 C8H7NO+ 1 133.0522 0.51
135.9948 C7H3ClN+ 2 135.9949 -0.26
137.0027 C7H4ClN+ 2 137.0027 0.21
144.9607 C6H3Cl2+ 1 144.9606 0.8
151.0539 C12H7+ 1 151.0542 -2.42
152.0622 C12H8+ 1 152.0621 0.73
153.0698 C12H9+ 1 153.0699 -0.65
154.0054 C7H5ClNO+ 1 154.0054 0.19
159.9719 C6H4Cl2N+ 2 159.9715 2.38
162.9714 C6H5Cl2O+ 1 162.9712 1.02
164.001 C9H5ClO+ 2 164.0023 -8.22
166.0056 C8H5ClNO+ 1 166.0054 1.03
166.0651 C12H8N+ 1 166.0651 -0.35
169.0648 C12H9O+ 1 169.0648 0.2
171.9716 C7H4Cl2N+ 2 171.9715 0.19
172.9669 C9ClNO+ 1 172.9663 3.57
177.0574 C13H7N+ 1 177.0573 0.37
178.0652 C13H8N+ 1 178.0651 0.3
179.073 C13H9N+ 1 179.073 0.15
180.0808 C13H10N+ 1 180.0808 0.08
181.0651 C13H9O+ 1 181.0648 1.56
196.0754 C13H10NO+ 1 196.0757 -1.65
201.0341 C12H8ClN+ 1 201.034 0.55
207.0679 C14H9NO+ 1 207.0679 0.41
208.0758 C14H10NO+ 1 208.0757 0.58
213.0344 C13H8ClN+ 1 213.034 2.11
214.0418 C13H9ClN+ 1 214.0418 0.06
215.0497 C13H10ClN+ 1 215.0496 0.51
241.029 C14H8ClNO+ 1 241.0289 0.53
242.0369 C14H9ClNO+ 1 242.0367 0.67
248.0031 C13H8Cl2N+ 1 248.0028 1.02
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
51.023 6891.9 6
53.0386 73486.3 64
66.0465 6051.6 5
76.0182 5663.9 4
77.0385 34022.1 29
79.0542 381523.1 333
81.0335 7092 6
84.9839 16642.4 14
86.9632 23637.2 20
89.0385 10077 8
90.0464 8865.3 7
91.0542 4057 3
94.0413 8289.9 7
95.0492 212807.7 186
96.0444 9005.5 7
98.9996 5919.9 5
100.0182 29550 25
104.0494 42434.1 37
105.0336 74836.9 65
107.0492 9263.8 8
108.984 58711.4 51
111.995 3567.1 3
112.9786 3454.7 3
117.0572 2993.5 2
118.0288 18253.2 15
120.9607 4965.1 4
125.0153 4448.1 3
126.0109 3034.3 2
126.9945 8665.4 7
128.0025 8844.5 7
132.0443 26635.9 23
132.9608 10304 9
133.0523 5532.9 4
135.9948 18341.6 16
137.0027 2667.3 2
144.9607 24290.3 21
151.0539 10282.3 8
152.0622 48182.8 42
153.0698 13706.9 11
154.0054 18784.1 16
159.9719 2148.2 1
162.9714 19221.3 16
164.001 105032.9 91
166.0056 4342.1 3
166.0651 13428.7 11
169.0648 112904.5 98
171.9716 132052.7 115
172.9669 138537.5 121
177.0574 61022.2 53
178.0652 197822 172
179.073 308316.2 269
180.0808 509381.1 445
181.0651 5542.1 4
196.0754 5214 4
201.0341 10009.3 8
207.0679 64247 56
208.0758 178262.5 155
213.0344 6413.4 5
214.0418 1142424.1 999
215.0497 2934.1 2
241.029 4401.4 3
242.0369 3679.3 3
248.0031 7197.2 6
//
