ACCESSION: MSBNK-LCSB-LU034204
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_MIX499
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9267
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9265
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 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$CHROMATOGRAPHY: RETENTION_TIME 17.801 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 13929962.84375
MS$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$SPLASH: splash10-00di-0490000000-b0efeb59bf642091b42e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0083 C2HN2O+ 1 69.0083 -1.13
69.9922 C2NO2+ 1 69.9924 -1.61
114.0338 C8H4N+ 5 114.0338 -0.65
133.0448 C9H6F+ 5 133.0448 0.3
149.0396 CH7F6O+ 8 149.0396 0.19
157.045 C11H6F+ 7 157.0448 0.94
159.0604 C11H8F+ 7 159.0605 -0.08
161.0397 C10H6FO+ 9 161.0397 0.11
165.0574 C12H7N+ 8 165.0573 0.75
169.0447 C12H6F+ 7 169.0448 -0.35
170.0525 C4H8F6+ 7 170.0525 0.24
171.0478 C11H6FN+ 7 171.0479 -0.39
178.065 C5H9F5N+ 9 178.065 0.35
180.0445 C12H6NO+ 9 180.0444 0.73
181.0443 C8H5F2N3+ 6 181.0446 -1.63
181.0524 C12H7NO+ 9 181.0522 0.83
183.0603 C5H9F6+ 7 183.0603 0.12
185.0392 C7H5F2N3O+ 9 185.0395 -1.64
185.0635 C12H8FN+ 7 185.0635 0.05
186.0475 C12H7FO+ 9 186.0475 -0.31
187.0553 C4H9F6O+ 9 187.0552 0.24
190.065 C6H9F5N+ 9 190.065 0.07
193.0521 C13H7NO+ 10 193.0522 -0.41
196.0557 C13H7FN+ 7 196.0557 -0.19
197.0634 C5H9F6N+ 7 197.0634 0.33
198.0475 C5H8F6O+ 9 198.0474 0.38
199.0553 C13H8FO+ 9 199.0554 -0.31
201.0497 C8H6F3N3+ 5 201.0508 -5.66
201.0586 C12H8FNO+ 9 201.0584 0.74
205.0522 C14H7NO+ 10 205.0522 -0.25
206.0601 C14H8NO+ 10 206.06 0.14
207.0478 C14H6FN+ 7 207.0479 -0.36
209.0512 C13H6FN2+ 4 209.051 1.39
210.035 C13H5FNO+ 9 210.035 0.2
210.0583 C5H8F6N2+ 4 210.0586 -1.33
210.0706 C9H8F2N4+ 8 210.0712 -2.45
212.0505 C5H8F6NO+ 9 212.0505 0.13
213.0347 C13H6FO2+ 10 213.0346 0.22
214.0425 C13H7FO2+ 10 214.0425 0.18
214.0663 C13H9FNO+ 9 214.0663 0.29
215.05 C8H7F2N3O2+ 10 215.0501 -0.36
216.0582 C13H9FO2+ 10 216.0581 0.29
219.0311 CH5F6N4O2+ 9 219.0311 -0.25
223.043 C14H6FNO+ 9 223.0428 0.77
224.0504 C6H8F6NO+ 9 224.0505 -0.07
226.0659 C9H8F2N4O+ 9 226.0661 -0.58
228.0456 C13H7FNO2+ 10 228.0455 0.51
228.0815 C9H10F2N4O+ 9 228.0817 -0.86
230.0372 C16H6O2+ 11 230.0362 4.29
236.0382 C14H5FN2O+ 5 236.038 0.79
236.0612 C6H8F6N3+ 10 236.0617 -2.11
237.0462 C14H6FN2O+ 5 237.0459 1.46
237.0693 C6H9F6N3+ 9 237.0695 -0.73
238.0533 C6H8F6N2O+ 5 238.0535 -0.93
238.0663 C15H9FNO+ 9 238.0663 -0.01
239.0375 C6H7F6NO2+ 10 239.0375 -0.05
239.0599 C9H8F5N2+ 7 239.0602 -1.29
239.074 C15H10FNO+ 9 239.0741 -0.24
240.0456 C14H7FNO2+ 10 240.0455 0.14
242.0611 C14H9FNO2+ 10 242.0612 -0.32
244.0766 C9H10F2N4O2+ 10 244.0766 -0.01
246.0685 C17H10O2+ 12 246.0675 3.83
250.0469 C8H6F4N4O+ 7 250.0472 -1.5
252.0694 C15H9FN2O+ 5 252.0693 0.08
253.053 C10H7F2N4O2+ 10 253.0532 -0.65
253.065 C11H10F5O+ 9 253.0646 1.28
254.0724 C14H9FN3O+ 9 254.0724 -0.1
258.0525 C15H7F3N+ 10 258.0525 -0.14
264.0568 C12H9F5O+ 9 264.0568 -0.04
269.0707 C13H9F4N2+ 5 269.0696 3.83
270.0515 C11H6F4N4+ 11 270.0523 -2.98
286.0471 C11H6F4N4O+ 6 286.0472 -0.56
296.0829 C8H12F6N3O2+ 8 296.0828 0.12
298.0624 C15H10F4O2+ 11 298.0611 4.37
299.07 C15H11F4O2+ 11 299.069 3.3
306.0535 C11H7F5N4O+ 6 306.0535 0.22
320.0632 C15H10F6O+ 6 320.063 0.4
331.055 C16H9F6O+ 4 331.0552 -0.71
345.058 C16H9F6NO+ 4 345.0583 -0.84
346.0659 C16H10F6NO+ 4 346.0661 -0.69
358.0661 C17H10F6NO+ 4 358.0661 -0.09
359.0611 C16H9F6N2O+ 2 359.0614 -0.62
371.0613 C17H9F6N2O+ 2 371.0614 -0.12
378.0927 C15H12F6N4O+ 2 378.091 4.47
386.0581 C16H8F6N4O+ 2 386.0597 -3.99
392.065 C18H9F5N4O+ 2 392.0691 -10.5
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
69.0083 271582.3 73
69.9922 9038.3 2
114.0338 10628.2 2
133.0448 6918.9 1
149.0396 9870.3 2
157.045 12099.4 3
159.0604 29900.4 8
161.0397 10494.9 2
165.0574 4773.5 1
169.0447 5678.3 1
170.0525 751570.1 204
171.0478 8566.2 2
178.065 46008.7 12
180.0445 3770.7 1
181.0443 4067.5 1
181.0524 7448 2
183.0603 53371.8 14
185.0392 8801 2
185.0635 28604.9 7
186.0475 691114.3 187
187.0553 98953.7 26
190.065 20891 5
193.0521 12469.6 3
196.0557 456547.9 124
197.0634 714999.3 194
198.0475 448897.3 122
199.0553 139983.8 38
201.0497 3690.6 1
201.0586 51026.2 13
205.0522 138106.9 37
206.0601 62498.5 16
207.0478 183091.3 49
209.0512 13685.2 3
210.035 4622.5 1
210.0583 24550.2 6
210.0706 6260.1 1
212.0505 1547571.9 420
213.0347 111927.4 30
214.0425 32867.4 8
214.0663 61998.2 16
215.05 59017.8 16
216.0582 56094.8 15
219.0311 4724.7 1
223.043 6814.9 1
224.0504 3672777.5 999
226.0659 19696.1 5
228.0456 14219.2 3
228.0815 4362.6 1
230.0372 128068.3 34
236.0382 26966.2 7
236.0612 14450.9 3
237.0462 80003 21
237.0693 88645.9 24
238.0533 35040.9 9
238.0663 20989.1 5
239.0375 164944.9 44
239.0599 29327.9 7
239.074 9936.6 2
240.0456 17740.3 4
242.0611 19809.2 5
244.0766 49209.4 13
246.0685 6889.2 1
250.0469 6394.2 1
252.0694 30263.9 8
253.053 304400.7 82
253.065 101570.9 27
254.0724 38308.8 10
258.0525 8466.5 2
264.0568 38774.4 10
269.0707 8902 2
270.0515 4381.5 1
286.0471 23867.1 6
296.0829 4237.8 1
298.0624 60006.5 16
299.07 47878.9 13
306.0535 14110.1 3
320.0632 11643.2 3
331.055 87194.2 23
345.058 41407.6 11
346.0659 295340.2 80
358.0661 74787.5 20
359.0611 15097 4
371.0613 38592 10
378.0927 33451.8 9
386.0581 15985 4
392.065 4034.6 1
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