ACCESSION: MSBNK-Eawag-EQ317105
RECORD_TITLE: Metconazole; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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-9200000000-49c3eecca58634842be1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0493 C3H7O+ 1 59.0491 3.2
67.0543 C5H7+ 1 67.0542 1.54
69.07 C5H9+ 1 69.0699 2.22
70.04 C2H4N3+ 1 70.04 0.38
81.07 C6H9+ 1 81.0699 1.03
89.0386 C7H5+ 1 89.0386 0.04
91.0542 C7H7+ 1 91.0542 -0.29
93.0699 C7H9+ 1 93.0699 0.36
95.0856 C7H11+ 1 95.0855 0.35
98.9997 C5H4Cl+ 1 98.9996 0.77
103.0543 C8H7+ 1 103.0542 0.52
107.0856 C8H11+ 1 107.0855 0.31
115.0542 C9H7+ 1 115.0542 0.12
116.0621 C9H8+ 1 116.0621 0.42
125.0153 C7H6Cl+ 1 125.0153 0.13
128.062 C10H8+ 1 128.0621 -0.17
129.07 C10H9+ 1 129.0699 0.96
139.0309 C8H8Cl+ 1 139.0309 0.33
141.0698 C11H9+ 1 141.0699 -0.76
142.0778 C11H10+ 1 142.0777 0.76
151.0309 C9H8Cl+ 1 151.0309 -0.03
155.0603 C10H7N2+ 1 155.0604 -0.35
156.0935 C12H12+ 1 156.0934 0.76
163.0307 C10H8Cl+ 1 163.0309 -1.31
177.0467 C11H10Cl+ 1 177.0466 0.82
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
59.0493 3642691.9 6
67.0543 3056228.9 5
69.07 1089272.6 2
70.04 537500516.5 999
81.07 975247.9 1
89.0386 3874791.4 7
91.0542 1085493.6 2
93.0699 1192380.6 2
95.0856 5767243.6 10
98.9997 1510372.1 2
103.0543 2319055.5 4
107.0856 949078.8 1
115.0542 2747326.8 5
116.0621 2507689.6 4
125.0153 100881237.1 187
128.062 2211545.8 4
129.07 787858.2 1
139.0309 2642918.5 4
141.0698 1526068.1 2
142.0778 6113200.5 11
151.0309 2470068.5 4
155.0603 830553.9 1
156.0935 900837.3 1
163.0307 1954698.5 3
177.0467 2168480.5 4
//
