ACCESSION: MSBNK-LCSB-LU034203
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 9354
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9352
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 17.808 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 431.0937
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 11996495.5
MS$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$SPLASH: splash10-0w4j-0191000000-3c3559de179fe8b611ee
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0083 C2HN2O+ 1 69.0083 -0.75
69.9923 C2NO2+ 1 69.9924 -1.02
104.0495 C7H6N+ 3 104.0495 -0.2
146.0526 C10H7F+ 5 146.0526 -0.41
157.045 C11H6F+ 7 157.0448 1.36
158.0525 C3H8F6+ 6 158.0525 0.15
159.0604 C11H8F+ 7 159.0605 -0.16
170.0526 C12H7F+ 7 170.0526 -0.15
171.0603 C4H9F6+ 7 171.0603 0.27
172.0553 C6H6F2N4+ 6 172.0555 -1.15
173.0398 C11H6FO+ 9 173.0397 0.22
174.0476 C11H7FO+ 9 174.0475 0.24
178.0655 C13H8N+ 9 178.0651 2.2
183.0606 C13H8F+ 7 183.0605 0.75
185.0636 C12H8FN+ 7 185.0635 0.13
186.0475 C12H7FO+ 9 186.0475 0.02
187.0554 C12H8FO+ 9 187.0554 0.29
190.0652 C14H8N+ 9 190.0651 0.27
196.0558 C13H7FN+ 7 196.0557 0.36
197.0636 C13H8FN+ 7 197.0635 0.15
198.0476 C13H7FO+ 9 198.0475 0.13
201.0587 C12H8FNO+ 9 201.0584 1.28
202.0425 C12H7FO2+ 10 202.0425 0.04
205.0522 C14H7NO+ 10 205.0522 0.05
206.0602 C14H8NO+ 10 206.06 0.6
207.0479 C14H6FN+ 7 207.0479 -0.13
208.0557 C14H7FN+ 7 208.0557 0.12
209.0519 C10H7F2N2O+ 4 209.0521 -1.15
209.0636 C14H8FN+ 7 209.0635 0.29
211.0428 C13H6FNO+ 9 211.0428 0.23
212.0506 C13H7FNO+ 9 212.0506 -0.1
213.0346 C13H6FO2+ 10 213.0346 -0.05
213.0583 C5H9F6NO+ 9 213.0583 0.02
214.0424 C13H7FO2+ 10 214.0425 -0.1
214.0663 C13H9FNO+ 9 214.0663 -0.05
215.0502 C5H9F6O2+ 10 215.0501 0.31
215.0615 C12H8FN2O+ 5 215.0615 -0.16
215.0734 C16H9N+ 9 215.073 2.02
223.0628 C14H9NO2+ 9 223.0628 0.3
224.0506 C14H7FNO+ 9 224.0506 -0.23
225.0584 C14H8FNO+ 9 225.0584 -0.34
226.0535 C5H8F6N2O+ 5 226.0535 -0.14
226.0664 C14H9FNO+ 9 226.0663 0.56
228.0452 C8H6F2N4O2+ 10 228.0453 -0.56
230.0377 C16H6O2+ 11 230.0362 6.41
230.0611 C5H10F6NO2+ 10 230.061 0.18
236.0379 C6H6F6N2O+ 5 236.0379 0.02
236.0614 C6H8F6N3+ 9 236.0617 -1.04
237.046 C14H6FN2O+ 5 237.0459 0.66
238.0535 C6H8F6N2O+ 5 238.0535 -0.06
238.0663 C15H9FNO+ 9 238.0663 0.22
238.078 C11H11F5+ 8 238.0775 1.9
239.0378 C14H6FNO2+ 10 239.0377 0.22
239.0614 C14H8FN2O+ 5 239.0615 -0.32
239.0742 C15H10FNO+ 9 239.0741 0.37
243.069 C14H10FNO2+ 10 243.069 -0.01
244.0768 C14H11FNO2+ 10 244.0768 -0.24
253.0529 C10H7F2N4O2+ 10 253.0532 -0.82
254.073 C11H11F5O+ 9 254.0725 2.08
255.0571 C14H8FN2O2+ 7 255.0564 2.52
257.085 C15H12FNO2+ 11 257.0847 1.4
264.0567 C7H8F6N3O+ 9 264.0566 0.29
269.0737 C15H10FN2O2+ 8 269.0721 5.99
270.0527 C16H7F3N+ 10 270.0525 0.7
280.052 C12H9F5O2+ 10 280.0517 0.84
282.0673 C7H10F6N3O2+ 10 282.0672 0.28
286.0475 C16H7F3NO+ 6 286.0474 0.31
297.0784 C12H12F5NO2+ 9 297.0783 0.5
298.0626 C15H10F4O2+ 11 298.0611 4.93
299.0701 C15H11F4O2+ 11 299.069 3.65
319.0557 C15H9F6O+ 6 319.0552 1.6
320.0634 C15H10F6O+ 6 320.063 1.28
326.0569 C14H7F5N4+ 8 326.0585 -4.95
331.0553 C16H9F6O+ 4 331.0552 0.22
345.0583 C16H9F6NO+ 3 345.0583 0.04
346.0661 C16H10F6NO+ 4 346.0661 -0.08
358.0661 C17H10F6NO+ 4 358.0661 -0.04
359.0615 C16H9F6N2O+ 2 359.0614 0.28
364.0771 C16H12F6NO2+ 3 364.0767 1.31
371.0612 C17H9F6N2O+ 2 371.0614 -0.36
378.0927 C15H12F6N4O+ 2 378.091 4.44
392.0652 C18H9F5N4O+ 2 392.0691 -9.95
413.0828 C18H11F6N4O+ 1 413.0832 -0.9
414.0662 C18H10F6N3O2+ 1 414.0672 -2.47
431.096 C18H13F6N4O2+ 1 431.0937 5.36
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
69.0083 117612.9 92
69.9923 18573.8 14
104.0495 4199.6 3
146.0526 8710.8 6
157.045 4135.8 3
158.0525 8549.5 6
159.0604 35884.9 28
170.0526 61931.6 48
171.0603 3622.8 2
172.0553 3451.1 2
173.0398 3382.6 2
174.0476 23170.1 18
178.0655 5302.1 4
183.0606 14500.9 11
185.0636 5065.8 3
186.0475 441359.6 347
187.0554 100571.6 79
190.0652 8926.6 7
196.0558 43933 34
197.0636 149117.6 117
198.0476 102697.2 80
201.0587 20848.9 16
202.0425 34336.5 27
205.0522 35208.1 27
206.0602 9500.9 7
207.0479 22676.9 17
208.0557 181283.7 142
209.0519 5926.1 4
209.0636 96566.4 76
211.0428 75279.4 59
212.0506 688971.4 543
213.0346 211071.3 166
213.0583 131560.7 103
214.0424 96258 75
214.0663 32070.7 25
215.0502 63089.1 49
215.0615 31810.1 25
215.0734 3785.3 2
223.0628 9827.2 7
224.0506 601511.4 474
225.0584 634030.3 499
226.0535 10598.9 8
226.0664 15365.8 12
228.0452 8285.8 6
230.0377 26115.6 20
230.0611 8867.9 6
236.0379 16183.1 12
236.0614 13234.8 10
237.046 13947.1 10
238.0535 16863.7 13
238.0663 8411.2 6
238.078 6394 5
239.0378 35035.6 27
239.0614 18714.3 14
239.0742 7620.4 6
243.069 238945.1 188
244.0768 26004.4 20
253.0529 1267284.6 999
254.073 13662.9 10
255.0571 4017.9 3
257.085 13483.3 10
264.0567 42926 33
269.0737 3578.8 2
270.0527 6418.5 5
280.052 12488.9 9
282.0673 230246.5 181
286.0475 7104.2 5
297.0784 61206.6 48
298.0626 30906 24
299.0701 488136.2 384
319.0557 3970.8 3
320.0634 5810.6 4
326.0569 6467 5
331.0553 127307.5 100
345.0583 59985.5 47
346.0661 368524.6 290
358.0661 276778.5 218
359.0615 13571.9 10
364.0771 19160.2 15
371.0612 45479.4 35
378.0927 44285.8 34
392.0652 18661.7 14
413.0828 37924 29
414.0662 42673.8 33
431.096 13585.3 10
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