ACCESSION: MSBNK-LCSB-LU034206
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_MIX499
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9221
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9219
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 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$CHROMATOGRAPHY: RETENTION_TIME 17.801 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 14687254.5
MS$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$SPLASH: splash10-00di-0970000000-670a97f305313c9fe2cb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0083 C2HN2O+ 1 69.0083 -0.58
76.0308 C6H4+ 3 76.0308 0.24
95.0492 C6H7O+ 5 95.0491 0.42
114.0339 C8H4N+ 5 114.0338 0.35
120.0369 C8H5F+ 5 120.037 -0.42
133.0448 C9H6F+ 5 133.0448 0.07
145.0448 C10H6F+ 5 145.0448 -0.31
146.0527 C10H7F+ 6 146.0526 0.76
149.0396 CH7F6O+ 8 149.0396 0.5
150.0465 C12H6+ 8 150.0464 0.37
153.0576 C11H7N+ 8 153.0573 1.65
157.0448 C11H6F+ 7 157.0448 0.16
158.0402 C10H5FN+ 6 158.0401 0.78
158.0525 C3H8F6+ 6 158.0525 0.23
159.0603 C6H7F2N3+ 6 159.0603 0.02
162.047 C5H6F2N3O+ 9 162.0473 -1.84
163.0551 C5H7F2N3O+ 9 163.0552 -0.4
164.0495 C12H6N+ 8 164.0495 -0.01
168.0374 C12H5F+ 7 168.037 2.35
169.0448 C12H6F+ 7 169.0448 0.01
170.0526 C12H7F+ 7 170.0526 -0.24
171.0478 C11H6FN+ 7 171.0479 -0.21
173.0398 C11H6FO+ 9 173.0397 0.75
173.051 C10H6FN2+ 4 173.051 0.47
174.0477 C11H7FO+ 9 174.0475 0.94
177.0573 C13H7N+ 9 177.0573 -0.05
180.0552 C3H7F5N3+ 8 180.0555 -1.28
182.0402 C12H5FN+ 7 182.0401 0.66
183.0604 C5H9F6+ 7 183.0603 0.37
184.0558 C12H7FN+ 7 184.0557 0.45
185.0395 C7H5F2N3O+ 9 185.0395 0.09
185.0638 C12H8FN+ 7 185.0635 1.29
186.0476 C12H7FO+ 9 186.0475 0.19
187.0554 C12H8FO+ 9 187.0554 -0.04
190.0652 C14H8N+ 9 190.0651 0.27
193.0526 C13H7NO+ 10 193.0522 1.96
194.0602 C13H8NO+ 10 194.06 0.64
196.0557 C13H7FN+ 7 196.0557 0.2
197.0511 C12H6FN2+ 4 197.051 0.7
197.0634 C5H9F6N+ 7 197.0634 0.18
198.0474 C5H8F6O+ 9 198.0474 0
199.0554 C13H8FO+ 9 199.0554 0.07
200.0505 C4H8F6NO+ 9 200.0505 0.29
201.0499 C8H6F3N3+ 5 201.0508 -4.74
201.0588 C12H8FNO+ 9 201.0584 1.73
203.0387 C11H6FNO2+ 8 203.0377 5.03
203.0504 C12H8FO2+ 10 203.0503 0.44
204.0446 C14H6NO+ 10 204.0444 0.99
204.0558 C10H8F4+ 10 204.0557 0.55
205.0525 C14H7NO+ 10 205.0522 1.38
206.0401 C14H5FN+ 7 206.0401 0.43
207.0479 C14H6FN+ 7 207.0479 -0.07
208.0557 C14H7FN+ 7 208.0557 0.03
209.0511 C13H6FN2+ 4 209.051 0.8
209.0637 C14H8FN+ 7 209.0635 0.64
210.0349 C13H5FNO+ 9 210.035 -0.09
210.0569 C5H8F6N2+ 7 210.0586 -8.23
210.0699 C9H8F2N4+ 9 210.0712 -5.87
211.0429 C13H6FNO+ 9 211.0428 0.29
212.0506 C13H7FNO+ 9 212.0506 -0.26
213.0461 C12H6FN2O+ 5 213.0459 1.21
213.0583 C5H9F6NO+ 9 213.0583 -0.06
214.0664 C13H9FNO+ 9 214.0663 0.79
215.0498 C8H7F2N3O2+ 10 215.0501 -1.5
224.0506 C14H7FNO+ 9 224.0506 -0.3
225.0458 C13H6FN2O+ 5 225.0459 -0.19
225.0586 C14H8FNO+ 9 225.0584 0.54
226.0542 C13H7FN2O+ 5 226.0537 2.46
227.0615 C13H8FN2O+ 5 227.0615 -0.21
228.082 C14H11FNO+ 9 228.0819 0.21
230.0375 C16H6O2+ 10 230.0362 5.35
230.0608 C8H8F2N4O2+ 10 230.061 -0.76
234.0661 C6H9F5N3O+ 9 234.066 0.11
236.0381 C14H5FN2O+ 5 236.038 0.08
236.0619 C14H7FN3+ 8 236.0619 0.06
237.0459 C14H6FN2O+ 5 237.0459 0.11
237.069 C6H9F6N3+ 10 237.0695 -2.08
238.0663 C15H9FNO+ 9 238.0663 0.18
239.0378 C14H6FNO2+ 10 239.0377 0.18
239.0613 C6H9F6N2O+ 5 239.0614 -0.26
240.046 C14H7FNO2+ 11 240.0455 1.98
244.0768 C14H11FNO2+ 10 244.0768 -0.01
250.0469 C8H6F4N4O+ 7 250.0472 -1.44
252.0571 C11H9F5O+ 9 252.0568 1.08
254.0726 C11H11F5O+ 9 254.0725 0.58
255.0569 C14H8FN2O2+ 7 255.0564 1.98
259.0365 C15H6F3O+ 7 259.0365 0.09
269.0721 C13H9F4N2+ 7 269.0696 9.16
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
69.0083 365944 130
76.0308 3484.3 1
95.0492 8566.6 3
114.0339 11976.6 4
120.0369 34057.6 12
133.0448 83593.2 29
145.0448 48937.8 17
146.0527 45022.8 16
149.0396 76914.2 27
150.0465 102021.2 36
153.0576 5467.2 1
157.0448 568030.6 202
158.0402 57654.7 20
158.0525 59382.7 21
159.0603 28636.7 10
162.047 7541 2
163.0551 72307.4 25
164.0495 56574.3 20
168.0374 11956.7 4
169.0448 97289.9 34
170.0526 1799949.8 640
171.0478 63524.7 22
173.0398 81449 28
173.051 119411.7 42
174.0477 10521.1 3
177.0573 505877.5 180
180.0552 15261.3 5
182.0402 97102.6 34
183.0604 72806.7 25
184.0558 322356.7 114
185.0395 20421 7
185.0638 97944.1 34
186.0476 915497.8 325
187.0554 571749 203
190.0652 23042.5 8
193.0526 8530.9 3
194.0602 249290.2 88
196.0557 1256326.6 447
197.0511 268629.3 95
197.0634 141761 50
198.0474 115766.4 41
199.0554 161455.2 57
200.0505 11511.8 4
201.0499 4762.8 1
201.0588 9031.5 3
203.0387 6744.5 2
203.0504 23040.2 8
204.0446 52283 18
204.0558 141173.9 50
205.0525 13524.2 4
206.0401 186022.1 66
207.0479 77477.8 27
208.0557 1006661.9 358
209.0511 29912.3 10
209.0637 32653.4 11
210.0349 6281.3 2
210.0569 34018.3 12
210.0699 5737.2 2
211.0429 202991.6 72
212.0506 1763453.2 627
213.0461 154589.9 55
213.0583 30303 10
214.0664 58617.9 20
215.0498 4500.3 1
224.0506 2806931.8 999
225.0458 30666.1 10
225.0586 51349.3 18
226.0542 32196.8 11
227.0615 13695.8 4
228.082 9189.2 3
230.0375 36219.6 12
230.0608 32516.8 11
234.0661 4263 1
236.0381 10636.2 3
236.0619 12499.4 4
237.0459 72678.3 25
237.069 4604.8 1
238.0663 17955 6
239.0378 88630.1 31
239.0613 10419.8 3
240.046 4480.1 1
244.0768 57737.2 20
250.0469 3445.7 1
252.0571 12153.2 4
254.0726 12515 4
255.0569 3542.9 1
259.0365 3636.9 1
269.0721 4264 1
//
