MassBank Record: MSBNK-UFZ-WANA212705070APH
ACCESSION: MSBNK-UFZ-WANA212705070APH
RECORD_TITLE: Metconazole; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
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$EXACT_MASS: 319.145140004
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.533 min
MS$FOCUSED_ION: BASE_PEAK 320.1531
MS$FOCUSED_ION: PRECURSOR_M/Z 320.1524
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 15278381
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-00di-8009000000-2cbeaaa7546589303ea2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0399 C2H4N3+ 1 70.04 -1.3
125.0153 C7H6Cl+ 1 125.0153 0.51
177.0469 C11H10Cl+ 1 177.0466 2.19
233.1094 C15H18Cl+ 1 233.1092 1.24
320.1526 C17H23ClN3O+ 1 320.1524 0.49
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
70.0399 273738 915
125.0153 3743.4 12
177.0469 2265.1 7
233.1094 7439 24
320.1526 298590.1 999
//
system version 2.2.6-SNAPSHOT