ACCESSION: MSBNK-LCSB-LU034252
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 4444
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4442
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 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$CHROMATOGRAPHY: RETENTION_TIME 17.920 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 112.9855
MS$FOCUSED_ION: PRECURSOR_M/Z 429.0792
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3023098.696289
MS$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$SPLASH: splash10-004i-0009100000-0f533d93f2389c38e990
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.9957 CF3- 1 68.9958 -0.69
252.0583 C11H9F5O- 9 252.0579 1.72
276.0577 C8H8F6N3O- 8 276.0577 -0.19
295.0643 C12H10F5NO2- 9 295.0637 2.12
326.0546 C17H7F3N3O- 3 326.0547 -0.07
346.0608 C17H8F4N3O- 3 346.0609 -0.21
366.067 C17H9F5N3O- 2 366.0671 -0.33
386.0741 C17H10F6N3O- 1 386.0734 2.01
389.0669 C18H9F4N4O2- 1 389.0667 0.58
409.073 C18H10F5N4O2- 1 409.0729 0.06
429.0791 C18H11F6N4O2- 1 429.0792 -0.11
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
68.9957 32433.8 49
252.0583 2662.5 4
276.0577 22761.3 34
295.0643 3884.2 5
326.0546 650373.1 999
346.0608 334906.3 514
366.067 282306.2 433
386.0741 5190.9 7
389.0669 88017.5 135
409.073 104293.3 160
429.0791 67895.7 104
//
