ACCESSION: MSBNK-LCSB-LU047804
RECORD_TITLE: CP-863187; 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 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 8328
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8326
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 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$CHROMATOGRAPHY: RETENTION_TIME 15.986 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 36510845.9375
MS$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$SPLASH: splash10-0006-0960000000-398e82a55a7a1b01a502
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0417 C4H5N+ 1 67.0417 0.93
78.0338 C5H4N+ 3 78.0338 -0.23
93.0447 C5H5N2+ 2 93.0447 -0.05
96.0443 C5H6NO+ 3 96.0444 -0.71
103.0291 C6H3N2+ 2 103.0291 -0.17
105.0447 C6H5N2+ 2 105.0447 0.12
106.0525 C6H6N2+ 2 106.0525 -0.85
118.0399 C6H4N3+ 3 118.04 -0.29
119.024 C6H3N2O+ 1 119.024 0.43
121.0397 C6H5N2O+ 1 121.0396 0.24
125.0197 C7H3F2+ 1 125.0197 -0.32
127.0354 C7H5F2+ 1 127.0354 -0.09
130.04 C7H4N3+ 3 130.04 0.06
131.024 C7H3N2O+ 1 131.024 0.12
139.0353 C8H5F2+ 1 139.0354 -0.62
140.0307 C7H4F2N+ 1 140.0306 0.41
151.0355 C9H5F2+ 1 151.0354 0.95
152.0308 C8H4F2N+ 1 152.0306 0.78
153.0386 C8H5F2N+ 1 153.0385 1
163.0553 C5H7F2N3O+ 4 163.0552 0.57
164.0434 C10H6F2+ 1 164.0432 1.03
165.0511 C10H7F2+ 1 165.051 0.11
166.0462 C9H6F2N+ 1 166.0463 -0.49
170.0404 C11H5FN+ 3 170.0401 2.32
172.056 C11H7FN+ 3 172.0557 1.8
173.051 C10H6FN2+ 2 173.051 0.05
175.0355 C11H5F2+ 1 175.0354 0.44
180.0257 C9H4F2NO+ 3 180.0255 0.65
182.04 C12H5FN+ 3 182.0401 -0.08
188.0508 C11H7FNO+ 4 188.0506 0.81
189.0378 C11H5F2N+ 1 189.0385 -3.47
190.0463 C11H6F2N+ 1 190.0463 -0.05
191.0409 C10H5F2N2+ 1 191.0415 -3.29
195.0552 C12H7N2O+ 1 195.0553 -0.5
197.051 C12H6FN2+ 2 197.051 0.24
198.0351 C12H5FNO+ 4 198.035 0.6
198.0462 C11H5FN3+ 4 198.0462 0.12
200.0307 C12H4F2N+ 1 200.0306 0.17
202.0463 C12H6F2N+ 1 202.0463 -0.01
203.0541 C12H7F2N+ 1 203.0541 -0.2
204.0565 C10H7FN3O+ 3 204.0568 -1.26
206.0649 C11H8F2N2+ 1 206.065 -0.55
207.0355 C13H4FN2+ 2 207.0353 0.84
208.0572 C11H8F2NO+ 3 208.0568 1.81
209.0509 C13H6FN2+ 2 209.051 -0.14
210.0588 C13H7FN2+ 2 210.0588 0.18
213.046 C12H6FN2O+ 2 213.0459 0.58
215.0618 C12H8FN2O+ 2 215.0615 1.13
216.0492 C12H6F2N2+ 1 216.0494 -0.62
217.0572 C12H7F2N2+ 1 217.0572 0.11
218.0412 C12H6F2NO+ 3 218.0412 -0.19
220.0567 C12H8F2NO+ 3 220.0568 -0.62
221.0522 C11H7F2N2O+ 2 221.0521 0.32
223.0536 C13H6FN3+ 4 223.054 -2.01
224.0619 C13H7FN3+ 4 224.0619 0.13
225.046 C13H6FN2O+ 2 225.0459 0.46
225.0694 C13H8FN3+ 4 225.0697 -1.06
227.0415 C13H5F2N2+ 1 227.0415 -0.11
227.0607 C16H7N2+ 2 227.0604 1.44
228.0493 C13H6F2N2+ 1 228.0494 -0.42
229.0572 C13H7F2N2+ 1 229.0572 0.14
243.0603 C13H7F2N3+ 3 243.0603 0.1
244.0445 C13H6F2N2O+ 2 244.0443 0.77
244.0681 C13H8F2N3+ 3 244.0681 -0.01
245.052 C13H7F2N2O+ 2 245.0521 -0.27
252.057 C14H7FN3O+ 2 252.0568 0.9
272.063 C14H8F2N3O+ 2 272.063 -0.11
273.0471 C17H6FN2O+ 1 273.0459 4.62
299.0736 C15H9F2N4O+ 2 299.0739 -0.94
325.0895 C17H11F2N4O+ 1 325.0895 -0.06
326.0975 C17H12F2N4O+ 1 326.0974 0.37
341.121 C18H15F2N4O+ 1 341.1208 0.41
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
67.0417 30746.2 1
78.0338 83872.3 4
93.0447 34498.9 1
96.0443 18065.5 1
103.0291 124653 7
105.0447 343790.8 19
106.0525 52462.8 3
118.0399 24236.6 1
119.024 68243.9 3
121.0397 58185.6 3
125.0197 66336 3
127.0354 122930.5 7
130.04 141607.3 8
131.024 28641 1
139.0353 19783.2 1
140.0307 63459.8 3
151.0355 27888.5 1
152.0308 104643.7 5
153.0386 50410.8 2
163.0553 18818.7 1
164.0434 18900.6 1
165.0511 110349.7 6
166.0462 23142.2 1
170.0404 89345.4 5
172.056 50268.6 2
173.051 41825.3 2
175.0355 47081.1 2
180.0257 18102.1 1
182.04 122605.4 7
188.0508 153657.7 8
189.0378 29402.4 1
190.0463 17447454 999
191.0409 66152.5 3
195.0552 36819.5 2
197.051 1979221.4 113
198.0351 27121.7 1
198.0462 66157 3
200.0307 73073.6 4
202.0463 504705.5 28
203.0541 116415.3 6
204.0565 63844.5 3
206.0649 19856 1
207.0355 24175.9 1
208.0572 24075.9 1
209.0509 395970.3 22
210.0588 50761.3 2
213.046 20435.8 1
215.0618 50564.2 2
216.0492 29053.3 1
217.0572 6101005 349
218.0412 723037.9 41
220.0567 42211 2
221.0522 20494.1 1
223.0536 20575 1
224.0619 1444558.8 82
225.046 156645.3 8
225.0694 60679.9 3
227.0415 451764.8 25
227.0607 88912.3 5
228.0493 649003.8 37
229.0572 1171420.2 67
243.0603 294302.6 16
244.0445 24746.2 1
244.0681 334319.5 19
245.052 305548.4 17
252.057 105212.5 6
272.063 2196977 125
273.0471 17828.7 1
299.0736 106206.7 6
325.0895 475115 27
326.0975 84570.9 4
341.121 413951.1 23
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