MassBank Record: MSBNK-UFZ-WANA0232237762PH
ACCESSION: MSBNK-UFZ-WANA0232237762PH
RECORD_TITLE: Propiconazole; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
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$EXACT_MASS: 341.069782144
CH$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$LINK: CHEMSPIDER
39402
CH$LINK: COMPTOX
DTXSID8024280
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.379 min
MS$FOCUSED_ION: BASE_PEAK 342.0781
MS$FOCUSED_ION: PRECURSOR_M/Z 342.0771
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 25838802
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-0a4i-1900000000-372d03986d6b6e22964b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0541 C5H7+ 1 67.0542 -2.47
69.0697 C5H9+ 1 69.0699 -2.62
70.0398 C2H4N3+ 1 70.04 -2.53
98.9995 C5H4Cl+ 1 98.9996 -1.16
122.9996 C7H4Cl+ 1 122.9996 -0.28
124.0073 C7H5Cl+ 1 124.0074 -1.02
132.9604 C5H3Cl2+ 1 132.9606 -1.82
139.0058 C6H4ClN2+ 2 139.0058 0.66
146.977 C6H5Cl2+ 1 146.9763 4.74
152.0022 C8H5ClO+ 2 152.0023 -1.15
158.9762 C7H5Cl2+ 1 158.9763 -0.22
169.0081 C14H+ 1 169.0073 4.98
172.9555 C7H3Cl2O+ 1 172.9555 -0.2
172.9666 C6H3Cl2N2+ 2 172.9668 -1.01
186.9713 C8H5Cl2O+ 1 186.9712 0.34
190.966 C7H5Cl2O2+ 1 190.9661 -0.72
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
67.0541 12128.7 6
69.0697 231173.1 125
70.0398 40180.5 21
98.9995 6697.6 3
122.9996 49484.9 26
124.0073 19647.7 10
132.9604 4883.3 2
139.0058 10093.1 5
146.977 6262.1 3
152.0022 7203.4 3
158.9762 1843403.5 999
169.0081 5093.5 2
172.9555 219839.7 119
172.9666 27076.5 14
186.9713 6392.7 3
190.966 18214.9 9
//