ACCESSION: MSBNK-LCSB-LU136652
RECORD_TITLE: Leflunomide; 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 1366
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4522
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4520
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Leflunomide
CH$NAME: 5-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₉F₃N₂O₂
CH$EXACT_MASS: 270.0616
CH$SMILES: CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F
CH$IUPAC: InChI=1S/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18)
CH$LINK: CAS 75706-12-6
CH$LINK: CHEBI 6402
CH$LINK: KEGG C07905
CH$LINK: PUBCHEM CID:3899
CH$LINK: INCHIKEY VHOGYURTWQBHIL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3762

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 17.631 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 269.0544
MS$FOCUSED_ION: PRECURSOR_M/Z 269.0543
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 151415194.707
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$SPLASH: splash10-001i-9110000000-4f27a75e2fc0b9aa6983
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.0193 C4H2N- 1 64.0193 0.94
  65.9985 C3NO- 1 65.9985 0.12
  82.0298 C4H4NO- 2 82.0298 -0.23
  107.025 C5H3N2O- 2 107.0251 -1.26
  108.009 C5H2NO2- 1 108.0091 -1.03
  160.0379 C7H5F3N- 1 160.038 -0.18
  227.0437 C10H6F3N2O- 1 227.0438 -0.27
  269.0544 C12H8F3N2O2- 1 269.0543 0.18
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  64.0193 45454.2 1
  65.9985 1630936.9 36
  82.0298 44790540 999
  107.025 67640 1
  108.009 73045.8 1
  160.0379 8028170 179
  227.0437 74745.7 1
  269.0544 5668632.5 126
//