ACCESSION: MSBNK-LCSB-LU034254
RECORD_TITLE: MK-274; LC-ESI-QFT; MS2; CE: 60; 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 4943
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4942
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 3920758.519531
MS$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$SPLASH: splash10-0udi-0093000000-79983535052861209c5f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.9958 CF3- 1 68.9958 0.38
92.0254 C4H2N3- 4 92.0254 -0.36
92.9958 C3F3- 2 92.9958 0.55
108.9907 C3F3O- 2 108.9907 -0.15
128.9968 C3HF4O- 5 128.9969 -0.86
212.0514 C8H6F2N4O- 9 212.0515 -0.53
223.036 C10H4F3N3- 7 223.0363 -1.04
224.0513 C9H6F2N4O- 9 224.0515 -1.13
226.0673 C14H9FNO- 9 226.0674 -0.23
230.0411 C16H5FN- 7 230.0412 -0.11
231.0367 C15H4FN2- 4 231.0364 1.24
233.0522 C15H6FN2- 4 233.052 0.72
236.0633 C11H9F5- 8 236.063 1.15
238.0416 C13H6F4- 10 238.0411 1.96
248.0516 C8H8F6NO- 8 248.0516 0.22
250.0473 C16H6F2N- 7 250.0474 -0.23
251.0314 C16H5F2O- 6 251.0314 0.11
252.058 C11H9F5O- 9 252.0579 0.26
256.0519 C13H8F4O- 9 256.0517 0.74
258.0344 C7H4F6N4- 11 258.0346 -0.48
259.0312 C8H5F6N2O- 4 259.0312 0.07
260.0629 C16H7FN3- 9 260.0629 -0.26
269.0421 C16H7F2O2- 9 269.042 0.4
276.0583 C13H9F5O- 8 276.0579 1.55
278.0407 C15H4F2N4- 9 278.041 -0.82
279.0372 C16H5F2N2O- 3 279.0375 -1.18
286.042 C9H6F6N3O- 7 286.0421 -0.29
304.0389 C11H5F5N4O- 6 304.0389 -0.16
306.0486 C14H8F6O- 5 306.0485 0.54
320.0454 C15H6F4N3O- 5 320.0452 0.61
326.0547 C17H7F3N3O- 4 326.0547 0.24
346.0602 C17H8F4N3O- 2 346.0609 -2.15
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
68.9958 46820.8 102
92.0254 3626.5 7
92.9958 15612.8 34
108.9907 61007.4 133
128.9968 7423 16
212.0514 11984.2 26
223.036 12225.9 26
224.0513 3041.5 6
226.0673 5341.1 11
230.0411 64686.7 141
231.0367 13152.8 28
233.0522 2615.8 5
236.0633 15985.5 35
238.0416 4738.9 10
248.0516 7410.5 16
250.0473 37298.3 81
251.0314 455358 999
252.058 50467.4 110
256.0519 6013.2 13
258.0344 26136 57
259.0312 14057.7 30
260.0629 8164.8 17
269.0421 6200 13
276.0583 14524.6 31
278.0407 48688.7 106
279.0372 6987.6 15
286.042 13132.1 28
304.0389 13502.7 29
306.0486 112759.9 247
320.0454 4701.6 10
326.0547 151392.4 332
346.0602 8558.5 18
//
