MassBank Record: MSBNK-Athens_Univ-AU258306
ACCESSION: MSBNK-Athens_Univ-AU258306
RECORD_TITLE: Metconazole; LC-ESI-QTOF; MS2; CE: Ramp 22.0-33.0 eV; R=35000; [M+H]+
DATE: 2019.05.31
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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 22.0-33.0 eV
AC$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 11.239 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: splash10-00di-9105000000-4c2143ad14eba1038fd8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0395 C2H4N3+ 1 70.04 -6.94
71.0422 C[13]CH4N3+ 1 71.0439 -23.73
125.0141 C7H6Cl+ 2 125.0153 -9.21
126.0174 C6[13]CH6Cl+ 1 126.0192 -14.15
127.0114 C7H6[37]Cl+ 1 127.0129 -11.51
139.0295 C9H3N2+ 2 139.0291 2.73
151.03 C9H8Cl+ 2 151.0309 -5.73
163.0303 C10H8Cl+ 2 163.0309 -3.98
177.046 C11H10Cl+ 2 177.0466 -2.99
179.043 C11H10[37]Cl+ 1 179.0442 -6.24
191.0608 C13H7N2+ 2 191.0604 2.48
233.1074 C15H18Cl+ 2 233.1092 -7.62
235.1059 C15H18[37]Cl+ 1 235.1068 -3.8
320.1521 C17H23ClN3O+ 1 320.1524 -0.97
321.155 C16[13]CH23ClN3O+ 1 321.1563 -3.99
322.1492 C17H23[37]ClN3O+ 1 322.15 -2.44
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
70.0395 209932 999
71.0422 4412 20
125.0141 21828 103
126.0174 2044 9
127.0114 5352 25
139.0295 2468 11
151.03 1168 5
163.0303 1904 9
177.046 5924 28
179.043 1916 9
191.0608 1572 7
233.1074 4104 19
235.1059 1776 8
320.1521 97088 462
321.155 18524 88
322.1492 26976 128
//