ACCESSION: MSBNK-Eawag-EQ317106
RECORD_TITLE: Metconazole; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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-9200000000-51fccbbb0e73ec6e53bb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0493 C3H7O+ 1 59.0491 3.03
63.023 C5H3+ 1 63.0229 1.32
67.0543 C5H7+ 1 67.0542 1.54
70.04 C2H4N3+ 1 70.04 0.23
79.0542 C6H7+ 1 79.0542 0.17
89.0386 C7H5+ 1 89.0386 0.04
90.0464 C7H6+ 1 90.0464 0.09
91.0542 C7H7+ 1 91.0542 0.04
93.0698 C7H9+ 1 93.0699 -0.82
95.0855 C7H11+ 1 95.0855 0.03
98.9996 C5H4Cl+ 1 98.9996 -0.04
103.0541 C8H7+ 1 103.0542 -0.94
115.0543 C9H7+ 1 115.0542 0.64
116.062 C9H8+ 1 116.0621 -0.53
125.0153 C7H6Cl+ 1 125.0153 0.13
128.0621 C10H8+ 1 128.0621 0.14
129.0698 C10H9+ 1 129.0699 -0.36
130.0778 C10H10+ 1 130.0777 1.06
139.0309 C8H8Cl+ 1 139.0309 -0.32
141.0698 C11H9+ 1 141.0699 -0.54
142.0778 C11H10+ 1 142.0777 0.9
149.0154 C9H6Cl+ 1 149.0153 0.78
151.0311 C9H8Cl+ 1 151.0309 1.03
155.0604 C10H7N2+ 1 155.0604 0.1
162.023 C10H7Cl+ 1 162.0231 -0.49
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
59.0493 3263573.5 6
63.023 904959.5 1
67.0543 3280023 6
70.04 484495478 999
79.0542 1047551.5 2
89.0386 11682907 24
90.0464 2890663.3 5
91.0542 2304920.3 4
93.0698 1046515.5 2
95.0855 2742004 5
98.9996 5564666.7 11
103.0541 2329177.9 4
115.0543 3691441.2 7
116.062 3273766.9 6
125.0153 92238669.4 190
128.0621 3189492.2 6
129.0698 1297661.4 2
130.0778 721113.1 1
139.0309 830836.5 1
141.0698 3343541.4 6
142.0778 4305789.2 8
149.0154 762682.9 1
151.0311 896205.4 1
155.0604 973590 2
162.023 911055.8 1
//
