ACCESSION: MSBNK-LCSB-LU081953
RECORD_TITLE: GSK232420A; LC-ESI-QFT; MS2; CE: 45; 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 4047
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4043
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 2858677.813477
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-0490000000-028a8cd99247f00a6959
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0146 C3HN2- 1 65.0145 0.86
65.9986 C3NO- 1 65.9985 1.27
86.9999 C2FN2O- 1 87 -0.99
93.0094 C4HN2O- 1 93.0094 0.02
113.0157 C4H2FN2O- 2 113.0157 0.26
169.0209 C10H2FN2- 3 169.0207 1.1
170.0224 C8H3F3N- 2 170.0223 0.28
185.0333 C8H4F3N2- 2 185.0332 0.52
189.0272 C10H3F2N2- 2 189.027 0.94
194.0222 C10H3F3N- 2 194.0223 -0.33
195.0176 C9H2F3N2- 2 195.0176 0.09
196.0251 C9H3F3N2- 2 196.0254 -1.38
199.0315 C11H4FN2O- 3 199.0313 0.73
209.0332 C10H4F3N2- 2 209.0332 0.03
210.0173 C10H3F3NO- 1 210.0172 0.21
211.0122 C9H2F3N2O- 2 211.0125 -1.21
217.0219 C11H3F2N2O- 2 217.0219 0.25
221.0332 C11H4F3N2- 2 221.0332 -0.01
224.0205 C10H3F3N2O- 1 224.0203 0.8
236.0441 C11H5F3N3- 2 236.0441 0.15
237.0282 C11H4F3N2O- 1 237.0281 0.18
257.0346 C11H5F4N2O- 1 257.0343 1.14
264.0391 C12H5F3N3O- 2 264.039 0.16
282.0291 C12H4F4N3O- 1 282.0296 -1.77
284.0453 C12H6F4N3O- 1 284.0452 0.3
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
65.0146 6244.1 34
65.9986 6949.4 37
86.9999 2756.7 15
93.0094 9377.5 51
113.0157 141063.4 770
169.0209 3337.6 18
170.0224 28876 157
185.0333 20955.5 114
189.0272 6280.7 34
194.0222 4424.5 24
195.0176 39704.1 216
196.0251 16244.5 88
199.0315 6464 35
209.0332 86357.7 471
210.0173 20144.3 110
211.0122 3172.7 17
217.0219 12385.1 67
221.0332 4358.7 23
224.0205 7088.4 38
236.0441 25050.5 136
237.0282 109912.1 600
257.0346 3212.1 17
264.0391 182866.6 999
282.0291 3106.4 16
284.0453 42772.7 233
//
