ACCESSION: MSBNK-LCSB-LU034202
RECORD_TITLE: MK-274; 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 342
COMMENT: DATASET 20200303_ENTACT_RP_MIX499
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9301
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9299
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: MK-274
CH$NAME: 3-[5'-Fluoro-2'-(2,2,3,3,3-pentafluoropropoxy)biphenyl-3-yl]-1H-1,2,4-triazole-5-carboxamide
CH$NAME: 3-[3-[5-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H12F6N4O2
CH$EXACT_MASS: 430.0864
CH$SMILES: NC(=O)C1=NC(=NN1)C1=CC=CC(=C1)C1=CC(F)=CC=C1OCC(F)(F)C(F)(F)F
CH$IUPAC: InChI=1S/C18H12F6N4O2/c19-11-4-5-13(30-8-17(20,21)18(22,23)24)12(7-11)9-2-1-3-10(6-9)15-26-16(14(25)29)28-27-15/h1-7H,8H2,(H2,25,29)(H,26,27,28)
CH$LINK: PUBCHEM
CID:11270356
CH$LINK: INCHIKEY
OWSLGPREZQMVQP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
9445366
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 17.801 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 431.0937
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 13418438.25
MS$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$SPLASH: splash10-001i-0000900000-4f46006276d877b43e6b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
101.0031 C4H2FO2+ 3 101.0033 -2.72
224.0525 C11H8F2NO2+ 9 224.0518 3.31
225.0585 C14H8FNO+ 9 225.0584 0.27
253.0529 C10H7F2N4O2+ 10 253.0532 -0.95
298.0861 C15H11FN4O2+ 9 298.0861 0.04
299.0703 C15H11F4O2+ 11 299.069 4.42
346.0664 C16H10F6NO+ 3 346.0661 0.89
358.0667 C17H10F6NO+ 3 358.0661 1.53
388.0885 C17H12F6N3O+ 1 388.0879 1.55
413.0831 C18H11F6N4O+ 1 413.0832 -0.08
414.0655 C18H10F6N3O2+ 1 414.0672 -4.15
431.0944 C18H13F6N4O2+ 1 431.0937 1.61
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
101.0031 10226.9 3
224.0525 11808.5 3
225.0585 4477.5 1
253.0529 29335.1 9
298.0861 167766.9 54
299.0703 48204.1 15
346.0664 9141.4 2
358.0667 8203.5 2
388.0885 11405.1 3
413.0831 97167.9 31
414.0655 88621.1 29
431.0944 3049289 999
//
