ACCESSION: MSBNK-LCSB-LU023802
RECORD_TITLE: Epoxiconazole; LC-ESI-QFT; MS2; CE: 30; 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 238
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9445
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9444
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Epoxiconazole
CH$NAME: 1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H13ClFN3O
CH$EXACT_MASS: 329.0731
CH$SMILES: FC1=CC=C(C=C1)C1(CN2C=NC=N2)OC1C1=C(Cl)C=CC=C1
CH$IUPAC: InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2
CH$LINK: CAS
135319-73-2
CH$LINK: CHEBI
83758
CH$LINK: PUBCHEM
CID:3317081
CH$LINK: INCHIKEY
ZMYFCFLJBGAQRS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2564795
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 18.034 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 330.0804
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 19537303.25
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-0900000000-98c2411de7206d8a0b0e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0399 C2H4N3+ 1 70.04 -0.96
75.0229 C6H3+ 2 75.0229 0.06
91.0542 C7H7+ 3 91.0542 0.08
95.0287 C6H4F+ 1 95.0292 -4.34
109.0448 C7H6F+ 1 109.0448 0.11
113.0398 C6H6FO+ 4 113.0397 0.99
119.0492 C8H7O+ 5 119.0491 0.83
121.0448 C8H6F+ 1 121.0448 -0.4
123.0239 C7H4FO+ 4 123.0241 -1.38
129.0446 C8H5N2+ 3 129.0447 -1.06
138.9944 C7H4ClO+ 3 138.9945 -0.61
141.0101 C7H6ClO+ 4 141.0102 -0.67
165.0099 C4H5ClFN3O+ 4 165.01 -0.36
190.0774 C10H9FN3+ 4 190.0775 -0.3
231.0374 C14H9ClF+ 2 231.0371 0.97
233.0527 C14H11ClF+ 2 233.0528 -0.5
261.0474 C15H11ClFO+ 3 261.0477 -1.02
276.0936 C17H11FN3+ 1 276.0932 1.65
312.0697 C17H12ClFN3+ 1 312.0698 -0.26
330.0803 C17H14ClFN3O+ 1 330.0804 -0.36
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
70.0399 1039276.6 98
75.0229 12610.5 1
91.0542 15518.4 1
95.0287 15967.8 1
109.0448 26483.2 2
113.0398 11595.1 1
119.0492 15163.4 1
121.0448 10510485 999
123.0239 2767535.5 263
129.0446 53751.8 5
138.9944 131096.9 12
141.0101 1275141.8 121
165.0099 16246.2 1
190.0774 24533.5 2
231.0374 11559.7 1
233.0527 16011.4 1
261.0474 26410.1 2
276.0936 12801.5 1
312.0697 11201.4 1
330.0803 456495.9 43
//
