ACCESSION: MSBNK-LCSB-LU034205
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_MIX503
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9252
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9249
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 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$CHROMATOGRAPHY: RETENTION_TIME 17.813 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 13447638.875
MS$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$SPLASH: splash10-00di-0590000000-61a6a172e54ec101f969
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0083 C2HN2O+ 1 69.0083 -0.55
114.0339 C8H4N+ 5 114.0338 0.32
120.037 C8H5F+ 5 120.037 0.47
133.0448 C9H6F+ 5 133.0448 0.01
149.0397 C9H6FO+ 8 149.0397 -0.14
153.0577 C11H7N+ 8 153.0573 2.36
157.0448 C11H6F+ 7 157.0448 -0.22
158.0402 C10H5FN+ 6 158.0401 0.69
158.0526 C11H7F+ 7 158.0526 0.09
159.0604 C3H9F6+ 7 159.0603 0.44
161.0397 C10H6FO+ 9 161.0397 0.01
164.0495 C12H6N+ 8 164.0495 0.36
169.0447 C4H7F6+ 7 169.0446 0.04
169.0649 C12H9O+ 9 169.0648 0.38
170.0526 C12H7F+ 7 170.0526 -0.25
171.0481 C11H6FN+ 7 171.0479 1.04
171.0603 C4H9F6+ 7 171.0603 -0.1
172.0559 C11H7FN+ 7 172.0557 1.14
173.0399 C11H6FO+ 9 173.0397 0.83
173.051 C10H6FN2+ 4 173.051 0.19
174.0473 C6H6F2N3O+ 9 174.0473 -0.38
176.0494 C5H7F5N+ 9 176.0493 0.22
177.0573 C13H7N+ 9 177.0573 -0.06
178.0651 C13H8N+ 9 178.0651 -0.39
179.0604 C12H7N2+ 5 179.0604 0.08
180.0448 C12H6NO+ 9 180.0444 2.16
182.0525 C5H8F6+ 7 182.0525 0.25
183.0605 C13H8F+ 7 183.0605 0.32
184.0558 C12H7FN+ 7 184.0557 0.27
184.0683 C13H9F+ 7 184.0683 -0.16
185.0398 C12H6FO+ 9 185.0397 0.4
185.0636 C12H8FN+ 7 185.0635 0.46
186.0476 C12H7FO+ 9 186.0475 0.18
187.0554 C12H8FO+ 9 187.0554 0.04
188.0498 C14H6N+ 9 188.0495 1.61
190.0652 C14H8N+ 9 190.0651 0.27
191.0367 C13H5NO+ 10 191.0366 0.81
193.0522 C13H7NO+ 10 193.0522 -0.17
194.0603 C13H8NO+ 10 194.06 1.35
195.0478 C13H6FN+ 7 195.0479 -0.37
196.0558 C13H7FN+ 7 196.0557 0.36
197.0514 C12H6FN2+ 4 197.051 2.1
198.0476 C13H7FO+ 9 198.0475 0.21
199.0554 C13H8FO+ 9 199.0554 0.16
202.0424 C12H7FO2+ 10 202.0425 -0.33
203.0377 C11H6FNO2+ 10 203.0377 0.01
204.0444 C14H6NO+ 10 204.0444 0.18
205.0523 C14H7NO+ 10 205.0522 0.21
206.0403 C14H5FN+ 7 206.0401 1.26
206.0601 C14H8NO+ 10 206.06 0.38
207.048 C14H6FN+ 7 207.0479 0.39
208.0557 C14H7FN+ 7 208.0557 0.2
209.0635 C14H8FN+ 7 209.0635 0
210.0353 C13H5FNO+ 9 210.035 1.6
210.0576 C5H8F6N2+ 7 210.0586 -4.79
210.0709 C9H8F2N4+ 7 210.0712 -1.12
211.0428 C13H6FNO+ 9 211.0428 0.17
212.0506 C13H7FNO+ 9 212.0506 -0.24
213.0584 C13H8FNO+ 9 213.0584 -0.21
214.0665 C13H9FNO+ 9 214.0663 1.1
215.0501 C5H9F6O2+ 10 215.0501 0.11
223.0432 C14H6FNO+ 9 223.0428 1.76
224.0505 C14H7FNO+ 9 224.0506 -0.34
225.0457 C5H7F6N2O+ 5 225.0457 0
225.0584 C14H8FNO+ 9 225.0584 -0.24
226.0538 C13H7FN2O+ 5 226.0537 0.68
227.0611 C5H9F6N2O+ 5 227.0614 -1.09
230.0373 C16H6O2+ 10 230.0362 4.66
236.0385 C14H5FN2O+ 5 236.038 2.05
237.0458 C14H6FN2O+ 5 237.0459 -0.25
237.0684 C6H9F6N3+ 8 237.0695 -4.75
238.0659 C10H8F2N4O+ 9 238.0661 -0.81
238.0779 C11H11F5+ 8 238.0775 1.37
239.0377 C14H6FNO2+ 10 239.0377 -0.11
239.0602 C9H8F5N2+ 5 239.0602 -0.05
243.0689 C6H11F6NO2+ 10 243.0688 0.32
244.0767 C9H10F2N4O2+ 10 244.0766 0.07
251.0623 C12H9F2N2O2+ 5 251.0627 -1.51
252.0449 C10H6F2N4O2+ 10 252.0453 -1.7
252.0568 C11H9F5O+ 9 252.0568 0.12
254.0725 C11H11F5O+ 9 254.0725 -0.02
255.0568 C14H8FN2O2+ 7 255.0564 1.56
256.0766 C10H10F2N4O2+ 10 256.0766 -0.28
258.0522 C10H6F4N4+ 11 258.0523 -0.61
270.0525 C16H7F3N+ 11 270.0525 -0.2
280.0517 C12H9F5O2+ 10 280.0517 0.09
282.0674 C12H11F5O2+ 10 282.0674 0.12
286.0476 C16H7F3NO+ 6 286.0474 0.64
298.0618 C15H10F4O2+ 11 298.0611 2.16
346.0655 C16H10F6NO+ 4 346.0661 -1.76
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
69.0083 362670 82
114.0339 10098.8 2
120.037 9725.6 2
133.0448 35147.7 8
149.0397 48808.7 11
153.0577 4629.9 1
157.0448 116183.9 26
158.0402 14202 3
158.0526 30752.1 7
159.0604 18353.8 4
161.0397 12087.2 2
164.0495 11162.1 2
169.0447 25945.4 5
169.0649 13450.5 3
170.0526 1550081.2 353
171.0481 31010.5 7
171.0603 43267.2 9
172.0559 5011.3 1
173.0399 39928.8 9
173.051 42951.8 9
174.0473 13820 3
176.0494 12242.8 2
177.0573 569415.1 130
178.0651 83699.9 19
179.0604 5197.3 1
180.0448 5903.4 1
182.0525 5960.5 1
183.0605 79225.9 18
184.0558 110178.1 25
184.0683 6942.2 1
185.0398 12716 2
185.0636 104169.3 23
186.0476 905207.9 206
187.0554 132368.6 30
188.0498 22280.4 5
190.0652 31591.9 7
191.0367 7111.9 1
193.0522 16234.6 3
194.0603 44540.9 10
195.0478 62484.4 14
196.0558 1211088.6 276
197.0514 55073.8 12
198.0476 294032.4 67
199.0554 192456.5 43
202.0424 65953.6 15
203.0377 10261.8 2
204.0444 34867.9 7
205.0523 53465.4 12
206.0403 41036.5 9
206.0601 86836.4 19
207.048 113796 25
208.0557 1117800.9 255
209.0635 83741.3 19
210.0353 9519.7 2
210.0576 39980.1 9
210.0709 5994.7 1
211.0428 288471.9 65
212.0506 2045122.4 466
213.0584 285345.3 65
214.0665 79165.6 18
215.0501 12106.5 2
223.0432 5509.7 1
224.0505 4375547.5 999
225.0457 33435.9 7
225.0584 230666.2 52
226.0538 61492.8 14
227.0611 9786.3 2
230.0373 121645.9 27
236.0385 22799.8 5
237.0458 105098.6 23
237.0684 21464.2 4
238.0659 20078 4
238.0779 4656.8 1
239.0377 182021 41
239.0602 32526.8 7
243.0689 8171.6 1
244.0767 62926.4 14
251.0623 4471.3 1
252.0449 8472.7 1
252.0568 42627.8 9
254.0725 36777.2 8
255.0568 14525.1 3
256.0766 8216 1
258.0522 11003.2 2
270.0525 4484.5 1
280.0517 7214.4 1
282.0674 51272 11
286.0476 10177.8 2
298.0618 25790.3 5
346.0655 18595.7 4
//
