ACCESSION: MSBNK-LCSB-LU034251
RECORD_TITLE: MK-274; LC-ESI-QFT; MS2; CE: 15; 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_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4865
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4862
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15
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$CHROMATOGRAPHY: RETENTION_TIME 17.743 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 317.1618
MS$FOCUSED_ION: PRECURSOR_M/Z 429.0792
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3616655.963867
MS$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$SPLASH: splash10-004i-0001900000-d0739d82df51303d8f79
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
326.0542 C17H7F3N3O- 4 326.0547 -1.35
346.0609 C17H8F4N3O- 3 346.0609 -0.12
366.0671 C17H9F5N3O- 2 366.0671 0.06
389.0669 C18H9F4N4O2- 1 389.0667 0.52
409.0731 C18H10F5N4O2- 1 409.0729 0.36
429.0791 C18H11F6N4O2- 1 429.0792 -0.22
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
326.0542 33078 7
346.0609 196182.5 47
366.0671 231318.6 55
389.0669 141509.3 33
409.0731 678137.9 162
429.0791 4164640 999
//
