ACCESSION: MSBNK-LCSB-LU081954
RECORD_TITLE: GSK232420A; LC-ESI-QFT; MS2; CE: 60; 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 819
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4044
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4041
CH$NAME: GSK232420A
CH$NAME: 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H9F6N3O
CH$EXACT_MASS: 325.0650
CH$SMILES: NC(=O)CN(CC(F)(F)F)C1=CC(=C(C=C1)C#N)C(F)(F)F
CH$IUPAC: InChI=1S/C12H9F6N3O/c13-11(14,15)6-21(5-10(20)22)8-2-1-7(4-19)9(3-8)12(16,17)18/h1-3H,5-6H2,(H2,20,22)
CH$LINK: PUBCHEM
CID:11472813
CH$LINK: INCHIKEY
ZDYGKWOTFUOWOA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
9647643
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 15.748 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 284.0451
MS$FOCUSED_ION: PRECURSOR_M/Z 324.0577
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3903402.941406
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: splash10-03dr-1970000000-85d8c44303ae86bb00c5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0145 C3HN2- 1 65.0145 0.04
65.9985 C3NO- 1 65.9985 -0.12
68.9957 CF3- 1 68.9958 -1.17
87.0001 C2FN2O- 1 87 0.86
93.0095 C4HN2O- 1 93.0094 0.84
113.0157 C4H2FN2O- 2 113.0157 -0.01
149.0144 C2H2F5N2- 3 149.0144 0.5
150.0159 C8H2F2N- 2 150.0161 -1.48
168.0266 C8H4F2NO- 3 168.0266 -0.19
169.0207 C10H2FN2- 3 169.0207 -0.08
170.0223 C8H3F3N- 2 170.0223 0.01
175.0113 C9HF2N2- 2 175.0113 -0.03
176.0189 C9H2F2N2- 2 176.0192 -1.4
185.0332 C8H4F3N2- 2 185.0332 0.02
189.0269 C10H3F2N2- 2 189.027 -0.68
194.0221 C10H3F3N- 2 194.0223 -1.04
195.0176 C9H2F3N2- 2 195.0176 0.24
196.025 C9H3F3N2- 2 196.0254 -2.16
199.0315 C11H4FN2O- 3 199.0313 0.8
209.0332 C10H4F3N2- 2 209.0332 0.03
210.0172 C10H3F3NO- 1 210.0172 0.07
211.013 C9H2F3N2O- 2 211.0125 2.33
217.0217 C11H3F2N2O- 2 217.0219 -0.66
224.0201 C10H3F3N2O- 1 224.0203 -0.84
236.0442 C11H5F3N3- 2 236.0441 0.21
237.0281 C11H4F3N2O- 1 237.0281 0.05
264.0393 C12H5F3N3O- 2 264.039 0.97
282.0303 C12H4F4N3O- 1 282.0296 2.34
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
65.0145 12784.9 143
65.9985 8926.2 100
68.9957 2606.2 29
87.0001 2575.5 28
93.0095 13961.9 157
113.0157 88784.5 999
149.0144 2892.7 32
150.0159 5029.5 56
168.0266 2206 24
169.0207 24964.4 280
170.0223 31013.7 348
175.0113 8491.5 95
176.0189 2378.1 26
185.0332 27017.1 303
189.0269 16147.9 181
194.0221 6298.8 70
195.0176 40942.6 460
196.025 8431.2 94
199.0315 2479.6 27
209.0332 71468.6 804
210.0172 34873.7 392
211.013 2696.1 30
217.0217 12518.8 140
224.0201 3315.3 37
236.0442 10631.8 119
237.0281 41349.3 465
264.0393 29750.5 334
282.0303 3228.8 36
//
