ACCESSION: MSBNK-LCSB-LU047803
RECORD_TITLE: CP-863187; LC-ESI-QFT; MS2; CE: 45; 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 8370
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8368
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 35960675.9375
MS$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$SPLASH: splash10-006x-0395000000-c6f2d75662e15c2234b5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0415 C4H5N+ 1 67.0417 -1.91
105.0447 C6H5N2+ 2 105.0447 -0.61
106.0524 C6H6N2+ 2 106.0525 -1.72
127.0352 C7H5F2+ 1 127.0354 -1.17
130.0399 C7H4N3+ 3 130.04 -0.41
131.024 C7H3N2O+ 1 131.024 0.01
140.0306 C7H4F2N+ 1 140.0306 -0.03
150.0348 C3H4F2N4O+ 4 150.0348 0.17
152.0306 C8H4F2N+ 1 152.0306 -0.12
153.0385 C8H5F2N+ 1 153.0385 0.4
161.0947 C9H11N3+ 3 161.0947 -0.36
162.1026 C9H12N3+ 3 162.1026 0.04
165.0506 C10H7F2+ 1 165.051 -2.57
190.0461 C11H6F2N+ 1 190.0463 -0.86
193.0847 C12H11F2+ 1 193.0823 12.49
197.0508 C12H6FN2+ 2 197.051 -0.54
202.0459 C12H6F2N+ 1 202.0463 -1.97
203.0537 C12H7F2N+ 1 203.0541 -1.78
206.0643 C11H8F2N2+ 1 206.065 -3.37
209.0506 C13H6FN2+ 2 209.051 -1.53
217.0571 C12H7F2N2+ 1 217.0572 -0.59
218.041 C12H6F2NO+ 3 218.0412 -0.89
220.0566 C12H8F2NO+ 3 220.0568 -0.89
224.0617 C13H7FN3+ 4 224.0619 -0.75
225.0459 C13H6FN2O+ 2 225.0459 0.32
225.0694 C13H8FN3+ 4 225.0697 -1.4
227.0414 C13H5F2N2+ 1 227.0415 -0.78
227.0608 C16H7N2+ 2 227.0604 1.98
228.049 C13H6F2N2+ 1 228.0494 -1.49
229.0571 C13H7F2N2+ 1 229.0572 -0.52
243.0602 C13H7F2N3+ 3 243.0603 -0.22
244.0679 C13H8F2N3+ 3 244.0681 -0.76
245.0519 C13H7F2N2O+ 2 245.0521 -0.89
247.0676 C13H9F2N2O+ 2 247.0677 -0.78
252.0567 C14H7FN3O+ 2 252.0568 -0.37
272.0627 C14H8F2N3O+ 2 272.063 -1.01
273.047 C17H6FN2O+ 1 273.0459 4.28
273.0699 C17H8FN3+ 2 273.0697 0.8
299.0737 C15H9F2N4O+ 2 299.0739 -0.74
325.0892 C17H11F2N4O+ 1 325.0895 -1.09
326.0972 C17H12F2N4O+ 1 326.0974 -0.47
341.1207 C18H15F2N4O+ 1 341.1208 -0.49
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
67.0415 10557.9 1
105.0447 168445.2 16
106.0524 15211.7 1
127.0352 60201.9 5
130.0399 57290.8 5
131.024 17387.6 1
140.0306 13848.3 1
150.0348 19367.3 1
152.0306 32351.8 3
153.0385 18985.8 1
161.0947 10749.3 1
162.1026 26804.2 2
165.0506 12456.3 1
190.0461 6698010.5 642
193.0847 23857.8 2
197.0508 487322.7 46
202.0459 113176.6 10
203.0537 41677.6 3
206.0643 11146.7 1
209.0506 77423.1 7
217.0571 3104542 297
218.041 360206 34
220.0566 11042.1 1
224.0617 913381.4 87
225.0459 63263.7 6
225.0694 25606.8 2
227.0414 210915.6 20
227.0608 38080.3 3
228.049 144975.1 13
229.0571 1135595.2 108
243.0602 100913.3 9
244.0679 452613.8 43
245.0519 359201.7 34
247.0676 19624.1 1
252.0567 76652.4 7
272.0627 10414555 999
273.047 15134.9 1
273.0699 51095.8 4
299.0737 268585.3 25
325.0892 169499.2 16
326.0972 370589 35
341.1207 9811238 941
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