ACCESSION: MSBNK-Athens_Univ-AU257602
RECORD_TITLE: Propiconazole; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 11.119 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: splash10-0006-0419000000-698dbd23ee98f3bc2ac4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
158.9751 C7H5Cl2+ 3 158.9763 -7.57
159.978 C6[13]CH5Cl2+ 1 159.9802 -13.46
160.9718 C7H5Cl[37]Cl+ 1 160.9739 -13
161.9752 C5H4Cl2N2+ 2 161.9746 3.9
172.9544 C5HCl2N3+ 2 172.9542 0.91
172.9912 C8H7Cl2+ 3 172.9919 -4.34
174.9887 C8H7Cl[37]Cl+ 1 174.9895 -4.72
186.9698 C6H3Cl2N3+ 3 186.9699 -0.41
187.9744 C5[13]CH3Cl2N3+ 1 187.9738 3.68
188.9669 C6H3Cl[37]ClN3+ 1 188.9675 -2.79
190.9642 C8ClN2O2+ 4 190.9643 -0.26
204.9806 C6H5Cl2N3O+ 4 204.9804 0.92
205.984 C5[13]CH5Cl2N3O+ 1 205.9843 -1.5
206.9782 C6H5Cl[37]ClN3O+ 1 206.978 0.73
215.0372 C12H8ClN2+ 4 215.0371 0.57
222.9916 C6H7Cl2N3O2+ 4 222.991 2.68
224.9888 C6H7Cl[37]ClN3O2+ 1 224.9886 0.86
256.0027 C10H8Cl2N3O+ 3 256.0039 -4.72
258 C10H8Cl[37]ClN3O+ 1 258.0015 -5.97
259.0275 C10H11Cl2N3O+ 3 259.0274 0.68
260.0305 C9[13]CH11Cl2N3O+ 1 260.0313 -2.92
261.0248 C10H11Cl[37]ClN3O+ 1 261.025 -0.6
273.044 C11H13Cl2N3O+ 3 273.043 3.63
275.0409 C11H13Cl[37]ClN3O+ 1 275.0406 1.2
328.0816 C15H18Cl2N2O2+ 1 328.074 23.31
342.0769 C15H18Cl2N3O2+ 1 342.0771 -0.37
343.0797 C14[13]CH18Cl2N3O2+ 1 343.081 -3.75
344.0738 C15H18Cl[37]ClN3O2+ 1 344.0747 -2.56
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
158.9751 84172 397
159.978 6436 30
160.9718 48876 230
161.9752 2276 10
172.9544 1360 6
172.9912 1848 8
174.9887 1660 7
186.9698 13380 63
187.9744 1280 6
188.9669 7160 33
190.9642 1580 7
204.9806 19944 94
205.984 1584 7
206.9782 11380 53
215.0372 1160 5
222.9916 2236 10
224.9888 1380 6
256.0027 2264 10
258 1664 7
259.0275 6812 32
260.0305 1180 5
261.0248 4964 23
273.044 6968 32
275.0409 3964 18
328.0816 1832 8
342.0769 211544 999
343.0797 34032 160
344.0738 114936 542
//
