ACCESSION: MSBNK-LCSB-LU134604
RECORD_TITLE: Propiconazole; 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 1346
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 9714
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9713
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Propiconazole
CH$NAME: 1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H17Cl2N3O2
CH$EXACT_MASS: 341.0698
CH$SMILES: CCCC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(Cl)C=C1
CH$IUPAC: InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3
CH$LINK: CAS
60207-90-1
CH$LINK: CHEBI
8489
CH$LINK: KEGG
C11121
CH$LINK: PUBCHEM
CID:43234
CH$LINK: INCHIKEY
STJLVHWMYQXCPB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
39402
AC$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$CHROMATOGRAPHY: RETENTION_TIME 18.657 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 342.0771
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 12977039.48437
MS$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$SPLASH: splash10-0a4i-2900000000-c4e1ea3e222a725f6374
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 2 53.0022 0.35
53.9975 C2NO+ 1 53.9974 0.28
67.0542 C5H7+ 1 67.0542 -0.15
69.0699 C5H9+ 1 69.0699 -0.29
70.0399 C2H4N3+ 1 70.04 -0.44
78.0086 C3N3+ 1 78.0087 -0.34
84.0556 C3H6N3+ 1 84.0556 -0.58
89.0386 C7H5+ 1 89.0386 0.13
98.9996 C5H4Cl+ 1 98.9996 -0.19
122.9996 C7H4Cl+ 1 122.9996 -0.32
124.0073 C7H5Cl+ 2 124.0074 -0.72
132.9608 C5H3Cl2+ 1 132.9606 1.3
139.0059 C6H4ClN2+ 3 139.0058 1.25
146.9761 C6H5Cl2+ 2 146.9763 -1.47
152.0023 C8H5ClO+ 4 152.0023 -0.51
158.9763 C7H5Cl2+ 2 158.9763 0.02
169.005 C8H6ClO2+ 5 169.0051 -0.47
172.9556 C7H3Cl2O+ 2 172.9555 0.11
186.9711 C8H5Cl2O+ 3 186.9712 -0.42
190.9661 C7H5Cl2O2+ 4 190.9661 -0.28
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
53.0022 154971.7 32
53.9975 23384.1 4
67.0542 46759.2 9
69.0699 895856.4 187
70.0399 166430.2 34
78.0086 5282.7 1
84.0556 8728.7 1
89.0386 6667.7 1
98.9996 7954.5 1
122.9996 46383 9
124.0073 11483.5 2
132.9608 5007.7 1
139.0059 5541.4 1
146.9761 11578.3 2
152.0023 8292.4 1
158.9763 4780600 999
169.005 6107.7 1
172.9556 242985.7 50
186.9711 58189.9 12
190.9661 61076.1 12
//
