ACCESSION: MSBNK-Athens_Univ-AU257605
RECORD_TITLE: Propiconazole; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2576
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$EXACT_MASS: 341.0697821
CH$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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.053 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 226.1342
MS$FOCUSED_ION: PRECURSOR_M/Z 342.0771
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-0a4i-0900000000-b62973d60a08130e481e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
122.9986 CH9Cl2O2+ 3 122.9974 9.39
124.0059 C8N2+ 4 124.0056 2.54
124.9954 CH9Cl[37]ClO2+ 1 124.995 2.8
132.9599 C5H3Cl2+ 2 132.9606 -5.76
152.002 C8H5ClO+ 5 152.0023 -1.97
152.0609 C3H16Cl2NO+ 5 152.0603 3.86
153.0675 C6H14ClO2+ 5 153.0677 -1.24
158.9753 C8ClN2+ 3 158.9745 5.51
159.9786 C7[13]CClN2+ 1 159.9784 1.82
160.9721 C8[37]ClN2+ 1 160.9721 0.28
161.9752 C5H4Cl2N2+ 2 161.9746 3.95
162.9702 C4H3Cl2N3+ 3 162.9699 2.02
168.056 C10H6N3+ 5 168.0556 2.11
172.9543 C5HCl2N3+ 2 172.9542 0.56
174.9517 C5HCl[37]ClN3+ 1 174.9518 -0.57
190.9653 C5H3Cl2N3O+ 4 190.9648 2.56
233.0376 C10H13Cl2NO+ 4 233.0369 3.07
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
122.9986 13324 56
124.0059 4100 17
124.9954 2980 12
132.9599 2704 11
152.002 1240 5
152.0609 3788 16
153.0675 1484 6
158.9753 233560 999
159.9786 14948 63
160.9721 107956 461
161.9752 5336 22
162.9702 1236 5
168.056 1464 6
172.9543 20212 86
174.9517 10856 46
190.9653 2312 9
233.0376 1384 5
//
