ACCESSION: MSBNK-Eawag-EQ317103
RECORD_TITLE: Metconazole; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Huntscha S, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3171
CH$NAME: Metconazole
CH$NAME: 5-(4-chlorobenzyl)-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H22ClN3O
CH$EXACT_MASS: 319.14514
CH$SMILES: Clc1ccc(cc1)CC2C(O)(C(CC2)(C)C)Cn3ncnc3
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$LINK: PUBCHEM
CID:86210
CH$LINK: INCHIKEY
XWPZUHJBOLQNMN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
77764
CH$LINK: COMPTOX
DTXSID4034497
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 320.1528
MS$FOCUSED_ION: PRECURSOR_M/Z 320.1524
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-00di-9100000000-063d665b3ec0fd659f00
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0493 C3H7O+ 1 59.0491 3.37
69.0701 C5H9+ 1 69.0699 3.09
70.04 C2H4N3+ 1 70.04 0.23
81.0699 C6H9+ 1 81.0699 -0.21
95.0856 C7H11+ 1 95.0855 0.35
107.0857 C8H11+ 1 107.0855 1.15
109.1012 C8H13+ 1 109.1012 -0.06
125.0153 C7H6Cl+ 1 125.0153 0.21
139.0309 C8H8Cl+ 1 139.0309 0.33
142.0777 C11H10+ 1 142.0777 0.06
151.0309 C9H8Cl+ 1 151.0309 -0.29
163.0308 C10H8Cl+ 1 163.0309 -0.64
165.0466 C10H10Cl+ 1 165.0466 0.4
177.0466 C11H10Cl+ 1 177.0466 0.2
191.0624 C12H12Cl+ 1 191.0622 0.81
233.1095 C15H18Cl+ 1 233.1092 1.31
320.1525 C17H23ClN3O+ 1 320.1524 0.2
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
59.0493 1981885.8 2
69.0701 1818781.3 2
70.04 684798449.1 999
81.0699 1777980.4 2
95.0856 9104873.8 13
107.0857 3292748.8 4
109.1012 1297045.4 1
125.0153 58433300.4 85
139.0309 4966905.8 7
142.0777 1335056.3 1
151.0309 3878234.6 5
163.0308 3923000.7 5
165.0466 794513.6 1
177.0466 13720601.7 20
191.0624 3240119.9 4
233.1095 2372891 3
320.1525 8692413.7 12
//
