ACCESSION: MSBNK-LCSB-LU135205
RECORD_TITLE: Tetraconazole; 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 1352
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9334
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9331
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Tetraconazole
CH$NAME: 1-[2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl]-1,2,4-triazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H11Cl2F4N3O
CH$EXACT_MASS: 371.0215
CH$SMILES: FC(F)C(F)(F)OCC(CN1C=NC=N1)C1=C(Cl)C=C(Cl)C=C1
CH$IUPAC: InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2
CH$LINK: CAS
112281-77-3
CH$LINK: CHEBI
83999
CH$LINK: KEGG
C18490
CH$LINK: PUBCHEM
CID:80277
CH$LINK: INCHIKEY
LQDARGUHUSPFNL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
72518
AC$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$CHROMATOGRAPHY: RETENTION_TIME 17.947 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 372.0288
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 15249613.96875
MS$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$SPLASH: splash10-0ab9-3900000000-d05a4661cfa0e929a89b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0291 C3H4F+ 1 59.0292 -0.78
63.023 C5H3+ 2 63.0229 1.02
65.0385 C5H5+ 2 65.0386 -0.68
70.0399 C2H4N3+ 1 70.04 -0.77
72.9838 C3H2Cl+ 1 72.984 -2.2
89.0385 C7H5+ 3 89.0386 -0.9
98.9996 C5H4Cl+ 4 98.9996 -0.19
103.0542 C8H7+ 4 103.0542 -0.4
115.0542 C9H7+ 5 115.0542 -0.25
122.9996 C7H4Cl+ 5 122.9996 -0.38
124.0074 C7H5Cl+ 6 124.0074 -0.1
125.0149 C2H5ClFN3+ 5 125.0151 -0.86
132.9606 C5H3Cl2+ 3 132.9606 -0.19
133.0448 C9H6F+ 5 133.0448 -0.23
135.0603 C4H7F2N3+ 5 135.0603 0.61
149.0153 C9H6Cl+ 7 149.0153 -0.02
150.0231 C9H7Cl+ 7 150.0231 0
158.9762 C7H5Cl2+ 5 158.9763 -0.56
171.0023 C2H9Cl2F2NO+ 6 171.0024 -0.7
176.9668 C7H4Cl2F+ 4 176.9669 -0.37
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
59.0291 21805.5 1
63.023 15431.1 1
65.0385 14615.2 1
70.0399 5112898 435
72.9838 27351.5 2
89.0385 162556 13
98.9996 194586 16
103.0542 13816.7 1
115.0542 905197.2 77
122.9996 1180813.8 100
124.0074 322898.7 27
125.0149 24677.4 2
132.9606 142921 12
133.0448 11779.8 1
135.0603 18254.7 1
149.0153 389885.3 33
150.0231 413014.7 35
158.9762 11724591 999
171.0023 13552.7 1
176.9668 186346.8 15
//
