ACCESSION: MSBNK-LCSB-LU081955
RECORD_TITLE: GSK232420A; 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 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 4069
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4064
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 3627844.185547
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: splash10-03xr-1920000000-24c34e8dcebdd7ab77ed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0145 C3HN2- 1 65.0145 -0.43
65.9985 C3NO- 1 65.9985 -0.58
68.9958 CF3- 1 68.9958 -0.06
93.0095 C4HN2O- 1 93.0094 0.51
100.0193 C7H2N- 2 100.0193 0.75
112.0068 C7N2- 2 112.0067 0.7
113.0157 C4H2FN2O- 2 113.0157 0.2
122.0037 C9N- 3 122.0036 0.44
130.0099 C8HFN- 3 130.0099 0.01
139.0304 C9H3N2- 3 139.0302 1.4
149.0144 C2H2F5N2- 3 149.0144 0.4
150.0157 C8H2F2N- 2 150.0161 -2.5
162.016 C9H2F2N- 2 162.0161 -0.24
168.0071 C8HF3N- 2 168.0067 2.34
168.0266 C8H4F2NO- 3 168.0266 -0.1
169.0207 C10H2FN2- 3 169.0207 -0.26
170.0222 C8H3F3N- 2 170.0223 -0.35
175.0112 C9HF2N2- 2 175.0113 -0.46
176.0191 C9H2F2N2- 2 176.0192 -0.18
185.0333 C8H4F3N2- 2 185.0332 0.35
189.027 C10H3F2N2- 2 189.027 0.05
190.0118 C10H2F2NO- 2 190.011 4.27
194.0222 C10H3F3N- 2 194.0223 -0.73
195.0178 C9H2F3N2- 2 195.0176 1.03
196.0255 C9H3F3N2- 2 196.0254 0.49
209.0333 C10H4F3N2- 2 209.0332 0.47
210.0173 C10H3F3NO- 1 210.0172 0.29
217.022 C11H3F2N2O- 2 217.0219 0.67
236.0442 C11H5F3N3- 2 236.0441 0.47
237.0283 C11H4F3N2O- 1 237.0281 0.63
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
65.0145 17372.8 351
65.9985 14949.9 302
68.9958 3551.7 71
93.0095 11971.1 242
100.0193 1651.6 33
112.0068 2796.5 56
113.0157 49399.4 999
122.0037 7377.8 149
130.0099 4151.5 83
139.0304 3230.5 65
149.0144 10832.1 219
150.0157 10198.4 206
162.016 5214.1 105
168.0071 2992.3 60
168.0266 2815 56
169.0207 38097.1 770
170.0222 18112.3 366
175.0112 18930.7 382
176.0191 5680.4 114
185.0333 30627.1 619
189.027 14904.9 301
190.0118 2630.8 53
194.0222 3941.5 79
195.0178 14911.9 301
196.0255 1990.4 40
209.0333 31449.3 635
210.0173 23588.9 477
217.022 4714.9 95
236.0442 4668.4 94
237.0283 9554.5 193
//
