ACCESSION: MSBNK-LCSB-LU081956
RECORD_TITLE: GSK232420A; 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 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 4045
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4040
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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 2893178.924805
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: splash10-014i-2900000000-e76f9ee24e6c08559f4e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0146 C3HN2- 1 65.0145 0.51
65.9986 C3NO- 1 65.9985 0.46
93.0094 C4HN2O- 1 93.0094 -0.8
100.0195 C7H2N- 2 100.0193 1.97
112.0068 C7N2- 2 112.0067 0.7
113.0157 C4H2FN2O- 2 113.0157 0.6
122.0037 C9N- 3 122.0036 0.75
130.0099 C8HFN- 3 130.0099 0.36
139.0304 C9H3N2- 3 139.0302 1.62
150.0161 C8H2F2N- 2 150.0161 -0.06
162.0165 C9H2F2N- 2 162.0161 2.39
168.0067 C8HF3N- 2 168.0067 0.34
169.0207 C10H2FN2- 3 169.0207 -0.08
170.0223 C8H3F3N- 2 170.0223 0.01
175.0114 C9HF2N2- 2 175.0113 0.67
176.0188 C9H2F2N2- 2 176.0192 -2
185.0333 C8H4F3N2- 2 185.0332 0.6
189.0273 C10H3F2N2- 2 189.027 1.83
190.0113 C10H2F2NO- 2 190.011 1.86
195.0176 C9H2F3N2- 2 195.0176 0.48
209.0332 C10H4F3N2- 2 209.0332 -0.04
210.0176 C10H3F3NO- 1 210.0172 1.81
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
65.0146 13811.9 570
65.9986 17505.2 722
93.0094 8819.1 364
100.0195 2747.1 113
112.0068 4625.2 191
113.0157 16805.7 694
122.0037 14621.5 603
130.0099 8382 346
139.0304 5484.8 226
150.0161 6442.5 266
162.0165 6665 275
168.0067 1730.6 71
169.0207 24189.7 999
170.0223 4111.1 169
175.0114 10614.7 438
176.0188 3027.9 125
185.0333 15149.7 625
189.0273 3105.7 128
190.0113 1827.8 75
195.0176 1894.5 78
209.0332 7381.4 304
210.0176 5324.8 219
//