ACCESSION: MSBNK-LCSB-LU034255
RECORD_TITLE: MK-274; LC-ESI-QFT; MS2; CE: 75; 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 4855
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4854
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 8477178.349609
MS$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$SPLASH: splash10-0ue9-0190000000-9180b3856da8de7c4aec
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
66.01 C2N3- 1 66.0098 2.81
68.9958 CF3- 1 68.9958 0.27
80.9958 C2F3- 1 80.9958 0.64
83.0052 C3FN2- 2 83.0051 1.08
92.0257 CH4F4- 4 92.0255 2.1
92.9958 C3F3- 2 92.9958 0.71
108.9907 C3F3O- 2 108.9907 -0.08
128.9972 C3HF4O- 5 128.9969 2.1
183.0241 C15H3- 9 183.024 0.17
203.0303 C15H4F- 7 203.0303 0.32
208.0568 C14H7FN- 7 208.0568 0.02
210.0349 C16H4N- 9 210.0349 0.01
211.0192 C16H3O- 10 211.0189 1.21
224.0517 C14H7FNO- 9 224.0517 -0.19
226.0675 C14H9FNO- 9 226.0674 0.44
229.0331 C11H3F2N4- 7 229.0331 -0.24
230.0412 C16H5FN- 7 230.0412 0.03
231.0252 C16H4FO- 8 231.0252 0.06
231.0364 C15H4FN2- 4 231.0364 0.05
236.0515 C10H6F2N4O- 9 236.0515 -0.27
236.0632 C11H9F5- 8 236.063 0.77
238.0413 C13H6F4- 10 238.0411 0.68
248.0516 C8H8F6NO- 8 248.0516 0.09
250.0477 C16H6F2N- 7 250.0474 1.17
251.0314 C16H5F2O- 6 251.0314 0.11
252.0579 C11H9F5O- 9 252.0579 -0.04
254.0732 C6H10F6N3O- 8 254.0734 -0.73
266.0364 C14H6F4O- 8 266.036 1.37
269.0423 C16H7F2O2- 9 269.042 1.42
276.0574 C8H8F6N3O- 8 276.0577 -0.93
278.0401 C15H4F2N4- 11 278.041 -3.02
279.0373 C16H5F2N2O- 3 279.0375 -0.85
295.0212 C12H5F6O2- 10 295.0199 4.39
306.048 C17H6F2N3O- 5 306.0484 -1.42
326.0547 C17H7F3N3O- 3 326.0547 0.15
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
66.01 3804.9 5
68.9958 95941.7 126
80.9958 19213.1 25
83.0052 2198.7 2
92.0257 9122.5 11
92.9958 46999 61
108.9907 214936 282
128.9972 7025.7 9
183.0241 7096.7 9
203.0303 99661.8 131
208.0568 9728.4 12
210.0349 47106.9 61
211.0192 4615.7 6
224.0517 13067 17
226.0675 5203 6
229.0331 6534.5 8
230.0412 147995.2 194
231.0252 407878.4 536
231.0364 42917 56
236.0515 2765.7 3
236.0632 9426.8 12
238.0413 26749.6 35
248.0516 6537.4 8
250.0477 30633.5 40
251.0314 759957.9 999
252.0579 112468.1 147
254.0732 6588.2 8
266.0364 4391.2 5
269.0423 6039.8 7
276.0574 2985.9 3
278.0401 16699.7 21
279.0373 5905.5 7
295.0212 23175.7 30
306.048 16427.2 21
326.0547 12558.9 16
//
