ACCESSION: MSBNK-LCSB-LU047805
RECORD_TITLE: CP-863187; 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 478
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8325
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8323
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: CP-863187
CH$NAME: 1,2,4-Triazolo(4,3-a)pyridine, 6-(4-(2,5-difluorophenyl)-5-oxazolyl)-3-(1-methylethyl)-
CH$NAME: 4-(2,5-difluorophenyl)-5-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-1,3-oxazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H14F2N4O
CH$EXACT_MASS: 340.1136
CH$SMILES: CC(C)C1=NN=C2C=CC(=CN12)C1=C(N=CO1)C1=CC(F)=CC=C1F
CH$IUPAC: InChI=1S/C18H14F2N4O/c1-10(2)18-23-22-15-6-3-11(8-24(15)18)17-16(21-9-25-17)13-7-12(19)4-5-14(13)20/h3-10H,1-2H3
CH$LINK: PUBCHEM
CID:9949821
CH$LINK: INCHIKEY
UACOXBQBNWQWOK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
8125432
AC$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$CHROMATOGRAPHY: RETENTION_TIME 15.986 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 341.1208
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 34040471.875
MS$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$SPLASH: splash10-0006-0920000000-2d8bba38faedebae39fe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0416 C4H5N+ 1 67.0417 -1
76.0181 C5H2N+ 2 76.0182 -0.98
78.0338 C5H4N+ 3 78.0338 -0.13
79.029 C4H3N2+ 1 79.0291 -1.29
93.0447 C5H5N2+ 2 93.0447 -0.62
96.0444 C5H6NO+ 3 96.0444 -0.4
103.0291 C6H3N2+ 2 103.0291 -0.1
105.0448 C6H5N2+ 2 105.0447 0.34
106.0526 C6H6N2+ 2 106.0525 0.37
118.0398 C6H4N3+ 3 118.04 -1.39
119.024 C6H3N2O+ 1 119.024 0.11
121.0397 C6H5N2O+ 1 121.0396 0.49
125.0197 C7H3F2+ 1 125.0197 -0.2
127.0354 C7H5F2+ 1 127.0354 -0.21
130.04 C7H4N3+ 3 130.04 0.06
131.024 C7H3N2O+ 1 131.024 0.35
135.0553 C7H7N2O+ 1 135.0553 -0.13
139.0352 C8H5F2+ 1 139.0354 -1.05
140.0306 C7H4F2N+ 1 140.0306 -0.35
140.0495 C10H6N+ 4 140.0495 -0.13
141.0148 C7H3F2O+ 3 141.0146 1.11
143.0292 C10H4F+ 3 143.0292 0.38
146.0402 C9H5FN+ 3 146.0401 1.28
147.0241 C9H4FO+ 4 147.0241 0.29
147.0354 C8H4FN2+ 2 147.0353 0.48
148.0306 C7H3FN3+ 4 148.0306 0.31
150.0346 C3H4F2N4O+ 4 150.0348 -1.25
151.0352 C9H5F2+ 1 151.0354 -1.27
152.0308 C8H4F2N+ 1 152.0306 0.88
153.0385 C8H5F2N+ 1 153.0385 0.5
158.0405 C10H5FN+ 3 158.0401 3.05
163.0353 C10H5F2+ 1 163.0354 -0.3
164.0306 C9H4F2N+ 1 164.0306 -0.26
164.0431 C10H6F2+ 1 164.0432 -0.65
164.0506 C9H7FNO+ 4 164.0506 -0.06
165.0511 C10H7F2+ 1 165.051 0.58
166.0463 C9H6F2N+ 1 166.0463 0.06
168.0444 C11H6NO+ 3 168.0444 -0.03
170.0401 C11H5FN+ 3 170.0401 0.35
171.0353 C10H4FN2+ 2 171.0353 0.11
172.0559 C11H7FN+ 3 172.0557 1.18
173.051 C10H6FN2+ 2 173.051 0.14
175.0354 C11H5F2+ 1 175.0354 0.35
176.0307 C10H4F2N+ 1 176.0306 0.38
177.0381 C10H5F2N+ 1 177.0385 -1.76
177.0454 C9H6FN2O+ 2 177.0459 -2.68
178.0398 C11H4N3+ 3 178.04 -0.84
181.046 C10H7F2O+ 3 181.0459 0.48
182.0405 C12H5FN+ 3 182.0401 2.43
183.0354 C11H4FN2+ 2 183.0353 0.28
188.0508 C11H7FNO+ 4 188.0506 0.89
189.0379 C11H5F2N+ 1 189.0385 -2.74
189.046 C10H6FN2O+ 2 189.0459 0.52
190.0462 C11H6F2N+ 1 190.0463 -0.21
191.0306 C11H5F2O+ 3 191.0303 1.68
191.0413 C10H5F2N2+ 1 191.0415 -1.13
195.0551 C12H7N2O+ 1 195.0553 -0.74
196.0432 C12H5FN2+ 2 196.0431 0.37
197.051 C12H6FN2+ 2 197.051 0.08
198.0355 C12H5FNO+ 4 198.035 2.45
198.0462 C11H5FN3+ 4 198.0462 -0.19
200.0306 C12H4F2N+ 1 200.0306 0.02
202.0462 C12H6F2N+ 1 202.0463 -0.23
203.0541 C12H7F2N+ 1 203.0541 0.02
204.0563 C10H7FN3O+ 3 204.0568 -2.23
205.0333 C11H5F2NO+ 3 205.0334 -0.48
205.0512 C12H5N4+ 3 205.0509 1.46
207.0352 C13H4FN2+ 2 207.0353 -0.27
208.0569 C11H8F2NO+ 3 208.0568 0.12
209.0509 C13H6FN2+ 2 209.051 -0.21
210.0588 C13H7FN2+ 2 210.0588 0.32
215.0424 C12H5F2N2+ 1 215.0415 3.96
215.0618 C12H8FN2O+ 2 215.0615 1.27
216.0493 C12H6F2N2+ 1 216.0494 -0.2
217.0572 C12H7F2N2+ 1 217.0572 0.04
218.0412 C12H6F2NO+ 3 218.0412 -0.19
220.0566 C12H8F2NO+ 3 220.0568 -1.17
224.0619 C13H7FN3+ 4 224.0619 0
225.046 C13H6FN2O+ 2 225.0459 0.59
225.0696 C13H8FN3+ 4 225.0697 -0.32
226.0533 C13H7FN2O+ 2 226.0537 -1.68
227.0414 C13H5F2N2+ 1 227.0415 -0.65
227.0605 C16H7N2+ 2 227.0604 0.77
228.0493 C13H6F2N2+ 1 228.0494 -0.08
229.0573 C13H7F2N2+ 1 229.0572 0.61
242.0528 C18H7F+ 3 242.0526 0.51
243.0603 C13H7F2N3+ 3 243.0603 0.22
244.0442 C13H6F2N2O+ 2 244.0443 -0.3
244.0675 C13H8F2N3+ 3 244.0681 -2.26
245.0519 C13H7F2N2O+ 2 245.0521 -0.83
252.0571 C14H7FN3O+ 2 252.0568 1.5
272.0631 C14H8F2N3O+ 2 272.063 0.23
325.0896 C17H11F2N4O+ 1 325.0895 0.13
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
67.0416 30203.2 1
76.0181 68981.9 3
78.0338 265314.2 15
79.029 35050.2 2
93.0447 54965.8 3
96.0444 52376.9 3
103.0291 469425.5 27
105.0448 255845.5 14
106.0526 42358.3 2
118.0398 27297.7 1
119.024 102612.1 5
121.0397 154212.6 8
125.0197 148710.8 8
127.0354 130816.9 7
130.04 117062.8 6
131.024 18482.7 1
135.0553 20846.9 1
139.0352 92319.2 5
140.0306 225293.6 13
140.0495 53275.4 3
141.0148 29819.1 1
143.0292 37322.3 2
146.0402 41625.6 2
147.0241 32943.5 1
147.0354 25521.8 1
148.0306 27867.2 1
150.0346 57175.8 3
151.0352 62147.9 3
152.0308 100813.9 5
153.0385 49913.2 2
158.0405 28749.3 1
163.0353 150484.4 8
164.0306 89758.9 5
164.0431 97184.4 5
164.0506 51736.4 2
165.0511 136614.6 7
166.0463 28523.4 1
168.0444 47747.1 2
170.0401 408912.7 23
171.0353 23213.7 1
172.0559 57269.9 3
173.051 153109.6 8
175.0354 169252.7 9
176.0307 70168.9 4
177.0381 25019.9 1
177.0454 52696.8 3
178.0398 18968.4 1
181.046 166905.1 9
182.0405 624176.4 36
183.0354 26228.2 1
188.0508 992874.9 57
189.0379 112001.4 6
189.046 21073.5 1
190.0462 17283856 999
191.0306 33706.6 1
191.0413 578667.9 33
195.0551 140858 8
196.0432 21139.9 1
197.051 2134962.8 123
198.0355 48742.5 2
198.0462 384134.8 22
200.0306 249273.3 14
202.0462 417380.4 24
203.0541 113540.4 6
204.0563 74956.1 4
205.0333 20470.1 1
205.0512 18915.4 1
207.0352 62593.7 3
208.0569 32664.1 1
209.0509 331995.2 19
210.0588 48513.4 2
215.0424 43948.8 2
215.0618 58068.9 3
216.0493 71499.8 4
217.0572 2900620.8 167
218.0412 542227.4 31
220.0566 25272 1
224.0619 509280.3 29
225.046 107805.1 6
225.0696 25199.3 1
226.0533 18281.3 1
227.0414 241068.9 13
227.0605 39064.5 2
228.0493 644511.2 37
229.0573 191048 11
242.0528 38400.3 2
243.0603 207707.1 12
244.0442 24443.1 1
244.0675 49566.9 2
245.0519 84443.2 4
252.0571 43402 2
272.0631 166558 9
325.0896 212753.5 12
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