ACCESSION: MSBNK-LCSB-LU034253
RECORD_TITLE: MK-274; LC-ESI-QFT; MS2; CE: 45; 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 4866
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4864
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 3380360.146484
MS$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$SPLASH: splash10-004i-0019000000-40dad6ab1ec4d59d0779
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.9958 CF3- 1 68.9958 -0.06
83.0052 C3FN2- 2 83.0051 0.71
92.0255 CH4F4- 4 92.0255 0.19
92.9958 C3F3- 2 92.9958 0.22
108.9906 C3F3O- 2 108.9907 -0.64
128.9968 C3HF4O- 5 128.9969 -0.74
208.057 C14H7FN- 7 208.0568 1.05
212.0514 C8H6F2N4O- 9 212.0515 -0.74
224.0514 C9H6F2N4O- 9 224.0515 -0.52
226.0674 C14H9FNO- 9 226.0674 -0.03
230.0411 C16H5FN- 7 230.0412 -0.31
231.0363 C7H5F6N2- 4 231.0362 0.34
233.0522 C15H6FN2- 4 233.052 0.52
236.0512 C10H6F2N4O- 9 236.0515 -1.37
236.0632 C11H9F5- 8 236.063 0.77
248.0515 C8H8F6NO- 8 248.0516 -0.03
254.0734 C6H10F6N3O- 8 254.0734 -0.01
256.052 C13H8F4O- 9 256.0517 1.22
258.0337 C7H4F6N4- 11 258.0346 -3.32
259.0309 C8H5F6N2O- 4 259.0312 -0.87
260.0629 C16H7FN3- 9 260.0629 -0.14
266.0362 C14H6F4O- 8 266.036 0.57
269.0419 C16H7F2O2- 9 269.042 -0.17
276.0576 C8H8F6N3O- 8 276.0577 -0.27
279.0375 C16H5F2N2O- 3 279.0375 0.02
286.042 C9H6F6N3O- 7 286.0421 -0.08
295.0216 C12H5F6O2- 11 295.0199 5.73
304.0389 C11H5F5N4O- 6 304.0389 0.15
306.0484 C17H6F2N3O- 5 306.0484 -0.22
320.045 C15H6F4N3O- 5 320.0452 -0.92
326.0545 C17H7F3N3O- 3 326.0547 -0.5
346.0607 C17H8F4N3O- 3 346.0609 -0.48
366.0667 C17H9F5N3O- 2 366.0671 -1.19
389.0655 C18H9F4N4O2- 2 389.0667 -3.17
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
68.9958 129915.9 73
83.0052 2639.1 1
92.0255 7856.9 4
92.9958 17512.6 9
108.9906 43844.6 24
128.9968 10269.8 5
208.057 3809.2 2
212.0514 7094.5 4
224.0514 4279.6 2
226.0674 4005.4 2
230.0411 21795.2 12
231.0363 8301.9 4
233.0522 4513.6 2
236.0512 4110 2
236.0632 36350.6 20
248.0515 8854.8 5
254.0734 42638.8 24
256.052 7978.5 4
258.0337 19273.5 10
259.0309 11796.3 6
260.0629 12535.6 7
266.0362 2492.3 1
269.0419 3666.7 2
276.0576 84218.2 47
279.0375 16934.4 9
286.042 35905.1 20
295.0216 6245.1 3
304.0389 8688.1 4
306.0484 339269.2 192
320.045 15277.6 8
326.0545 1763338.2 999
346.0607 151823.2 86
366.0667 39779.6 22
389.0655 3744.8 2
//
