ACCESSION: MSBNK-LCSB-LU047806
RECORD_TITLE: CP-863187; 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 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 8284
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8283
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 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$CHROMATOGRAPHY: RETENTION_TIME 15.986 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 32405441.5
MS$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$SPLASH: splash10-0006-0910000000-0935c9d4c84bca132e88
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
64.0181 C4H2N+ 1 64.0182 -0.51
66.0337 C4H4N+ 1 66.0338 -1.43
67.0416 C4H5N+ 1 67.0417 -1.12
76.0181 C5H2N+ 2 76.0182 -0.98
78.0338 C5H4N+ 2 78.0338 -0.62
79.0289 C4H3N2+ 1 79.0291 -1.97
82.0287 C4H4NO+ 1 82.0287 -0.54
93.0447 C5H5N2+ 2 93.0447 0.04
99.0229 C8H3+ 4 99.0229 -0.22
100.0181 C7H2N+ 3 100.0182 -0.61
101.0197 C5H3F2+ 1 101.0197 0.14
103.029 C6H3N2+ 2 103.0291 -0.4
104.0369 C6H4N2+ 2 104.0369 -0.06
105.0447 C6H5N2+ 2 105.0447 -0.1
106.0526 C6H6N2+ 2 106.0525 0.44
107.0291 C7H4F+ 3 107.0292 -0.52
115.0354 C6H5F2+ 1 115.0354 0.51
118.0399 C6H4N3+ 3 118.04 -1
119.0241 C6H3N2O+ 1 119.024 1.14
121.0396 C6H5N2O+ 1 121.0396 -0.14
121.0446 C3H5F2N3+ 3 121.0446 -0.07
125.0197 C7H3F2+ 1 125.0197 -0.08
127.0353 C7H5F2+ 1 127.0354 -0.57
130.0399 C7H4N3+ 3 130.04 -0.41
133.0448 C9H6F+ 3 133.0448 -0.13
135.0554 C7H7N2O+ 1 135.0553 1.11
139.0353 C8H5F2+ 1 139.0354 -0.29
140.0306 C7H4F2N+ 1 140.0306 -0.35
140.0494 C10H6N+ 4 140.0495 -0.56
141.0147 C7H3F2O+ 3 141.0146 0.36
143.0292 C10H4F+ 3 143.0292 0.06
146.0401 C9H5FN+ 3 146.0401 0.13
147.024 C9H4FO+ 4 147.0241 -0.23
147.035 C8H4FN2+ 2 147.0353 -2.11
148.0305 C7H3FN3+ 4 148.0306 -0.1
151.0352 C9H5F2+ 1 151.0354 -0.97
152.0305 C8H4F2N+ 1 152.0306 -0.62
153.0384 C8H5F2N+ 1 153.0385 -0.59
154.0286 C5H3FN4O+ 3 154.0285 0.59
154.0401 C9H4N3+ 3 154.04 1.06
158.0403 C10H5FN+ 3 158.0401 1.41
163.0353 C10H5F2+ 1 163.0354 -0.3
163.0552 C5H7F2N3O+ 4 163.0552 0.29
164.0306 C9H4F2N+ 1 164.0306 -0.17
164.0431 C10H6F2+ 1 164.0432 -0.65
164.0506 C9H7FNO+ 4 164.0506 0.13
165.051 C10H7F2+ 1 165.051 0.02
166.0461 C9H6F2N+ 1 166.0463 -0.86
167.0301 C9H5F2O+ 3 167.0303 -0.89
168.0444 C11H6NO+ 3 168.0444 -0.21
170.04 C11H5FN+ 3 170.0401 -0.19
171.0355 C10H4FN2+ 2 171.0353 0.91
172.056 C11H7FN+ 3 172.0557 1.8
173.0509 C10H6FN2+ 2 173.051 -0.03
175.0354 C11H5F2+ 1 175.0354 -0.09
176.0307 C10H4F2N+ 1 176.0306 0.21
176.0432 C11H6F2+ 1 176.0432 0.19
177.0365 C10H5F2N+ 1 177.0385 -10.9
177.0454 C9H6FN2O+ 2 177.0459 -2.51
178.04 C11H4N3+ 3 178.04 0.27
181.0459 C10H7F2O+ 3 181.0459 -0.11
183.0354 C11H4FN2+ 2 183.0353 0.45
188.0507 C11H7FNO+ 4 188.0506 0.48
189.0382 C11H5F2N+ 1 189.0385 -1.45
189.0456 C10H6FN2O+ 2 189.0459 -1.18
190.0462 C11H6F2N+ 1 190.0463 -0.45
191.0413 C10H5F2N2+ 1 191.0415 -1.05
195.0553 C12H7N2O+ 1 195.0553 -0.19
196.0426 C12H5FN2+ 2 196.0431 -2.9
196.0567 C10H8F2NO+ 3 196.0568 -0.73
197.0509 C12H6FN2+ 2 197.051 -0.07
198.0461 C11H5FN3+ 4 198.0462 -0.27
200.0306 C12H4F2N+ 1 200.0306 -0.29
201.0374 C12H5F2N+ 1 201.0385 -5.12
202.0462 C12H6F2N+ 1 202.0463 -0.46
203.054 C12H7F2N+ 1 203.0541 -0.35
204.0564 C10H7FN3O+ 3 204.0568 -1.56
205.0331 C11H5F2NO+ 3 205.0334 -1.15
207.0352 C13H4FN2+ 2 207.0353 -0.27
209.0507 C13H6FN2+ 2 209.051 -1.31
210.0591 C13H7FN2+ 2 210.0588 1.41
215.0416 C12H5F2N2+ 1 215.0415 0.27
215.0613 C12H8FN2O+ 2 215.0615 -0.86
216.049 C12H6F2N2+ 1 216.0494 -1.68
217.0571 C12H7F2N2+ 1 217.0572 -0.38
218.0411 C12H6F2NO+ 3 218.0412 -0.33
219.0491 C12H7F2NO+ 3 219.049 0.54
222.0465 C18H6+ 4 222.0464 0.35
223.054 C13H6FN3+ 4 223.054 -0.24
224.0618 C13H7FN3+ 4 224.0619 -0.14
225.0461 C13H6FN2O+ 2 225.0459 1.07
226.0538 C13H7FN2O+ 2 226.0537 0.68
227.0412 C13H5F2N2+ 1 227.0415 -1.66
228.0493 C13H6F2N2+ 1 228.0494 -0.15
229.0576 C13H7F2N2+ 1 229.0572 1.87
245.0519 C13H7F2N2O+ 2 245.0521 -0.89
272.0631 C14H8F2N3O+ 2 272.063 0.34
325.0893 C17H11F2N4O+ 1 325.0895 -0.81
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
64.0181 28142.8 2
66.0337 19106.7 1
67.0416 25355.6 1
76.0181 347604.1 27
78.0338 381094.7 29
79.0289 53807.6 4
82.0287 15876.5 1
93.0447 60575.3 4
99.0229 18489.4 1
100.0181 30175 2
101.0197 41105.1 3
103.029 711150.3 55
104.0369 14445.9 1
105.0447 169391.2 13
106.0526 18287.8 1
107.0291 23377.9 1
115.0354 15095.7 1
118.0399 28919.1 2
119.0241 84178.6 6
121.0396 155867.6 12
121.0446 13701.6 1
125.0197 279726.1 21
127.0353 107571.9 8
130.0399 62122.3 4
133.0448 117282.2 9
135.0554 23221.1 1
139.0353 220122.6 17
140.0306 405856.1 31
140.0494 244634.8 19
141.0147 57831.6 4
143.0292 379389.8 29
146.0401 108809 8
147.024 115024.5 8
147.035 72212.8 5
148.0305 161429.3 12
151.0352 78076.3 6
152.0305 90032.8 7
153.0384 52633.3 4
154.0286 18767.2 1
154.0401 34238 2
158.0403 71436.5 5
163.0353 608557.4 47
163.0552 87435.3 6
164.0306 469015.5 36
164.0431 214960.4 16
164.0506 78889.3 6
165.051 76031.1 5
166.0461 23781.2 1
167.0301 43377.3 3
168.0444 339892.4 26
170.04 1118381.2 87
171.0355 64737 5
172.056 42179.4 3
173.0509 201754.9 15
175.0354 266081.2 20
176.0307 141408.2 11
176.0432 32179.1 2
177.0365 45195.5 3
177.0454 102386.9 7
178.04 182798.7 14
181.0459 464444.2 36
183.0354 49809.4 3
188.0507 2525090 196
189.0382 425054.2 33
189.0456 45255.4 3
190.0462 12827208 999
191.0413 1605925.5 125
195.0553 215039.2 16
196.0426 61161.5 4
196.0567 24671.2 1
197.0509 1330452.6 103
198.0461 651607.1 50
200.0306 342061.7 26
201.0374 49825.1 3
202.0462 250884.2 19
203.054 96833.1 7
204.0564 47660.1 3
205.0331 20873.3 1
207.0352 69732 5
209.0507 117488.5 9
210.0591 42134.3 3
215.0416 94954.9 7
215.0613 27588.9 2
216.049 83666.4 6
217.0571 817734.8 63
218.0411 233726.5 18
219.0491 24982 1
222.0465 29780.9 2
223.054 12891.2 1
224.0618 153650.5 11
225.0461 44907.1 3
226.0538 17284.9 1
227.0412 116800.4 9
228.0493 394952.8 30
229.0576 29570.8 2
245.0519 16451.8 1
272.0631 26867.4 2
325.0893 25065.3 1
//
