ACCESSION: MSBNK-Athens_Univ-AU257603
RECORD_TITLE: Propiconazole; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 11.086 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$FOCUSED_ION: BASE_PEAK 226.1341
MS$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-bccef97067ba957a9d5d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
122.9982 CH9Cl2O2+ 3 122.9974 6.27
153.0676 C6H14ClO2+ 5 153.0677 -0.77
158.975 C8ClN2+ 3 158.9745 3.61
159.978 C7[13]CClN2+ 1 159.9784 -2.34
160.9718 C8[37]ClN2+ 1 160.9721 -1.84
161.9751 C5H4Cl2N2+ 2 161.9746 2.77
172.9539 C5HCl2N3+ 2 172.9542 -1.57
172.9907 C9H2ClN2+ 3 172.9901 3.2
174.951 C5HCl[37]ClN3+ 1 174.9518 -4.58
186.9697 C6H3Cl2N3+ 3 186.9699 -0.73
187.9727 C5[13]CH3Cl2N3+ 1 187.9738 -5.61
188.9672 C6H3Cl[37]ClN3+ 1 188.9675 -1.59
190.9648 C5H3Cl2N3O+ 4 190.9648 0.32
192.9616 C5H3Cl[37]ClN3O+ 1 192.9624 -3.87
204.9806 C6H5Cl2N3O+ 4 204.9804 1.03
206.9773 C6H5Cl[37]ClN3O+ 1 206.978 -3.36
220.0267 C13H4N2O2+ 4 220.0267 -0.18
233.0349 C11H8ClN3O+ 4 233.035 -0.43
256.0022 C10H8Cl2N3O+ 3 256.0039 -6.64
258.0005 C10H8Cl[37]ClN3O+ 1 258.0015 -3.69
259.0279 C10H11Cl2N3O+ 3 259.0274 2.2
261.0247 C10H11Cl[37]ClN3O+ 1 261.025 -1.18
342.0763 C15H18Cl2N3O2+ 1 342.0771 -2.12
343.0817 C14[13]CH18Cl2N3O2+ 1 343.081 2.19
344.0731 C15H18Cl[37]ClN3O2+ 1 344.0747 -4.49
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
122.9982 1724 7
153.0676 1560 6
158.975 242008 999
159.978 15836 65
160.9718 112860 465
161.9751 5724 23
172.9539 11756 48
172.9907 1464 6
174.951 6036 24
186.9697 20344 83
187.9727 1764 7
188.9672 13256 54
190.9648 7820 32
192.9616 6040 24
204.9806 7576 31
206.9773 4924 20
220.0267 1456 6
233.0349 2284 9
256.0022 2404 9
258.0005 1312 5
259.0279 8752 36
261.0247 5624 23
342.0763 9948 41
343.0817 1732 7
344.0731 6084 25
//
