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MassBank Record: MSBNK-LCSB-LU081952

GSK232420A; LC-ESI-QFT; MS2; CE: 30; R=17500; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-LCSB-LU081952
RECORD_TITLE: GSK232420A; LC-ESI-QFT; MS2; CE: 30; 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 4075
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4070
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 3834444.790039
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$SPLASH: splash10-01q9-0190000000-4772e2e6ea4c529cffca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  86.9999 C2FN2O- 1 87 -0.99
  93.0093 C4HN2O- 1 93.0094 -0.97
  113.0157 C4H2FN2O- 2 113.0157 0.33
  170.0224 C8H3F3N- 2 170.0223 0.28
  185.0334 C8H4F3N2- 2 185.0332 1.1
  195.0173 C9H2F3N2- 2 195.0176 -1.16
  196.0255 C9H3F3N2- 2 196.0254 0.41
  199.0313 C11H4FN2O- 3 199.0313 -0.27
  209.0332 C10H4F3N2- 2 209.0332 0.1
  210.017 C10H3F3NO- 1 210.0172 -1.02
  221.0332 C11H4F3N2- 2 221.0332 0.13
  224.0201 C10H3F3N2O- 1 224.0203 -0.97
  236.0441 C11H5F3N3- 2 236.0441 0.08
  237.0282 C11H4F3N2O- 1 237.0281 0.31
  257.0339 C11H5F4N2O- 1 257.0343 -1.83
  264.0391 C12H5F3N3O- 2 264.039 0.39
  282.0296 C12H4F4N3O- 1 282.0296 0.18
  284.0454 C12H6F4N3O- 1 284.0452 0.51
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  86.9999 3935.8 6
  93.0093 4073.2 6
  113.0157 148921.7 241
  170.0224 16162.9 26
  185.0334 9139 14
  195.0173 14522.9 23
  196.0255 5621.9 9
  199.0313 5053.5 8
  209.0332 48162.1 78
  210.017 4521.1 7
  221.0332 4468.9 7
  224.0201 5939.4 9
  236.0441 23548.3 38
  237.0282 72982.1 118
  257.0339 8968.7 14
  264.0391 342121.2 554
  282.0296 2668.7 4
  284.0454 616682.2 999
//

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