ACCESSION: MSBNK-Athens_Univ-AU258303
RECORD_TITLE: Metconazole; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 11.286 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$FOCUSED_ION: BASE_PEAK 388.1059
MS$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-0902000000-b037418cfae613d57b75
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
125.0142 C7H6Cl+ 2 125.0153 -8.81
126.0177 C6[13]CH6Cl+ 1 126.0192 -11.92
127.0113 C7H6[37]Cl+ 1 127.0129 -12.17
139.0293 C8H8Cl+ 2 139.0309 -11.33
141.026 C8H8[37]Cl+ 1 141.0285 -17.67
142.0762 C11H10+ 2 142.0777 -10.43
151.0298 C10H3N2+ 2 151.0291 4.94
153.0457 C9H10Cl+ 2 153.0466 -5.48
163.0291 C10H8Cl+ 2 163.0309 -11
165.026 C10H8[37]Cl+ 1 165.0285 -15.4
165.0464 C10H10Cl+ 2 165.0466 -0.8
166.0967 C8H12N3O+ 2 166.0975 -4.5
177.0459 C11H10Cl+ 2 177.0466 -3.77
178.0476 C10[13]CH10Cl+ 1 178.0505 -16.06
179.0416 C11H10[37]Cl+ 1 179.0442 -14.34
179.0626 C11H12Cl+ 2 179.0622 2.45
191.06 C12H12Cl+ 2 191.0622 -11.3
193.0611 C12H12[37]Cl+ 1 193.0598 6.55
208.142 C11H18N3O+ 2 208.1444 -11.83
209.1462 C9H22ClN2O+ 1 209.1415 22.3
210.1586 C11H20N3O+ 1 210.1601 -6.93
233.1082 C15H18Cl+ 2 233.1092 -3.98
234.1134 C16H14N2+ 2 234.1151 -7.65
235.1072 C15H18[37]Cl+ 1 235.1068 1.99
320.1519 C17H23ClN3O+ 1 320.1524 -1.48
321.1536 C16[13]CH23ClN3O+ 1 321.1563 -8.37
322.1479 C17H23[37]ClN3O+ 1 322.15 -6.59
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
125.0142 14024 999
126.0177 1160 82
127.0113 4520 321
139.0293 1212 86
141.026 320 22
142.0762 716 51
151.0298 744 52
153.0457 388 27
163.0291 1392 99
165.026 476 33
165.0464 368 26
166.0967 924 65
177.0459 3540 252
178.0476 380 27
179.0416 1384 98
179.0626 388 27
191.06 1352 96
193.0611 392 27
208.142 460 32
209.1462 312 22
210.1586 604 43
233.1082 1408 100
234.1134 352 25
235.1072 584 41
320.1519 6252 445
321.1536 1448 103
322.1479 2192 156
//
