ACCESSION: MSBNK-Athens_Univ-AU258305
RECORD_TITLE: Metconazole; 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 2583
CH$NAME: Metconazole
CH$NAME: 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H22ClN3O
CH$EXACT_MASS: 319.1451400
CH$SMILES: CC1(C)CCC(CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1
CH$IUPAC: InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3
CH$LINK: CAS
125116-23-6
CH$LINK: CHEBI
81773
CH$LINK: KEGG
C18476
CH$LINK: PUBCHEM
CID:86210
CH$LINK: INCHIKEY
XWPZUHJBOLQNMN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
77764
CH$LINK: COMPTOX
DTXSID4034497
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 11.254 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$FOCUSED_ION: BASE_PEAK 388.1063
MS$FOCUSED_ION: PRECURSOR_M/Z 320.1524
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: splash10-004i-0900000000-aef561252d413886b80f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0543 C9H7+ 1 115.0542 0.52
116.0602 CH11ClN3O+ 2 116.0585 14.41
125.0142 C7H6Cl+ 2 125.0153 -8.17
126.0175 C6[13]CH6Cl+ 1 126.0192 -13.4
127.0111 C7H6[37]Cl+ 1 127.0129 -13.58
128.0146 C5H5ClN2+ 2 128.0136 7.83
128.0609 C10H8+ 2 128.0621 -8.76
129.0694 C10H9+ 2 129.0699 -3.62
130.0758 C2H13ClN3O+ 2 130.0742 12.87
139.0284 C9H3N2+ 2 139.0291 -4.63
140.0367 C9H4N2+ 2 140.0369 -1.61
141.0679 C3H12ClN3O+ 2 141.0663 11.27
142.0768 C11H10+ 2 142.0777 -6.42
143.079 C10[13]CH10+ 1 143.0816 -17.9
144.0927 C11H12+ 2 144.0934 -4.7
145.0627 C8H7N3+ 3 145.0634 -5.41
149.0142 C10HN2+ 2 149.0134 5.04
151.0302 C9H8Cl+ 2 151.0309 -4.75
153.0266 C9H8[37]Cl+ 1 153.0285 -12.16
155.0591 C10H7N2+ 2 155.0604 -8.12
155.0824 C4H14ClN3O+ 2 155.082 2.35
156.0919 C12H12+ 2 156.0934 -9.43
162.0221 C11H2N2+ 2 162.0212 5.34
163.029 C11H3N2+ 2 163.0291 -0.24
165.0241 C8H6ClN2+ 2 165.0214 16.13
169.0759 C11H9N2+ 2 169.076 -0.94
177.0461 C11H10Cl+ 2 177.0466 -2.59
179.0412 C9H8ClN2+ 1 179.0371 22.94
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
115.0543 1076 38
116.0602 600 21
125.0142 28028 999
126.0175 3484 124
127.0111 10152 361
128.0146 556 19
128.0609 1340 47
129.0694 656 23
130.0758 488 17
139.0284 1040 37
140.0367 308 10
141.0679 2100 74
142.0768 4304 153
143.079 596 21
144.0927 400 14
145.0627 432 15
149.0142 488 17
151.0302 1296 46
153.0266 616 21
155.0591 552 19
155.0824 444 15
156.0919 800 28
162.0221 556 19
163.029 1368 48
165.0241 384 13
169.0759 532 18
177.0461 920 32
179.0412 536 19
//
