ACCESSION: MSBNK-LCSB-LU034256
RECORD_TITLE: MK-274; LC-ESI-QFT; MS2; CE: 90; 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 4920
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4919
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 3457044.625
MS$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$SPLASH: splash10-0f89-1290000000-7299bd93b43a3258c367
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
66.0098 C2N3- 1 66.0098 0.61
68.9958 CF3- 1 68.9958 0.05
80.9958 C2F3- 1 80.9958 1.02
92.0254 C4H2N3- 4 92.0254 0.22
92.9958 C3F3- 2 92.9958 0.79
108.9906 C3F3O- 2 108.9907 -0.5
183.024 C15H3- 9 183.024 -0.24
203.0303 C15H4F- 7 203.0303 0.47
210.035 C16H4N- 9 210.0349 0.37
211.0193 C16H3O- 10 211.0189 1.93
212.0515 C8H6F2N4O- 9 212.0515 -0.1
223.0363 C10H4F3N3- 7 223.0363 0.26
224.0521 C14H7FNO- 9 224.0517 1.79
229.0331 C11H3F2N4- 7 229.0331 -0.04
230.0412 C16H5FN- 7 230.0412 0.03
231.0251 C16H4FO- 8 231.0252 -0.07
231.0362 C7H5F6N2- 4 231.0362 -0.39
238.0412 C13H6F4- 10 238.0411 0.23
251.0314 C16H5F2O- 6 251.0314 0.17
252.0581 C11H9F5O- 9 252.0579 0.69
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
66.0098 3408.2 34
68.9958 20853.9 210
80.9958 8504 85
92.0254 2455.3 24
92.9958 13103.3 132
108.9906 55722.8 562
183.024 12476.3 126
203.0303 60617.5 612
210.035 17391.4 175
211.0193 4935.1 49
212.0515 13069.6 132
223.0363 11054.7 111
224.0521 3805.4 38
229.0331 2468.1 24
230.0412 18201.3 183
231.0251 98893.9 999
231.0362 7156.9 72
238.0412 2580.9 26
251.0314 50755 512
252.0581 12448.5 125
//
