ACCESSION: MSBNK-Athens_Univ-AU257604
RECORD_TITLE: Propiconazole; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 11.112 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-e9cec5054b7187a0ed5c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
122.9982 CH9Cl2O2+ 3 122.9974 6.15
124.007 C7H5Cl+ 3 124.0074 -3.4
152.0604 C3H16Cl2NO+ 5 152.0603 0.58
153.0676 C6H14ClO2+ 5 153.0677 -0.86
158.9752 C8ClN2+ 3 158.9745 4.63
159.9782 C7[13]CClN2+ 1 159.9784 -0.96
160.9719 C8[37]ClN2+ 1 160.9721 -0.87
161.9751 C5H4Cl2N2+ 2 161.9746 2.83
172.954 C5HCl2N3+ 2 172.9542 -1.3
173.9585 C4[13]CHCl2N3+ 1 173.9581 2.25
174.9509 C5HCl[37]ClN3+ 1 174.9518 -5.02
186.9698 C6H3Cl2N3+ 3 186.9699 -0.26
188.9673 C6H3Cl[37]ClN3+ 1 188.9675 -0.97
190.9646 C5H3Cl2N3O+ 4 190.9648 -0.96
192.9618 C5H3Cl[37]ClN3O+ 1 192.9624 -3.06
233.0349 C11H8ClN3O+ 4 233.035 -0.75
251.0465 C11H10ClN3O2+ 2 251.0456 3.43
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
122.9982 4472 18
124.007 1324 5
152.0604 1840 7
153.0676 1740 7
158.9752 235160 999
159.9782 13804 58
160.9719 108948 462
161.9751 5936 25
172.954 21040 89
173.9585 1696 7
174.9509 12080 51
186.9698 6880 29
188.9673 3364 14
190.9646 6660 28
192.9618 5028 21
233.0349 1872 7
251.0465 1464 6
//
