ACCESSION: MSBNK-Eawag-EQ317104
RECORD_TITLE: Metconazole; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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-9100000000-49ae4aeb44c42ab5e594
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0493 C3H7O+ 1 59.0491 2.35
67.0544 C5H7+ 1 67.0542 2.44
69.0701 C5H9+ 1 69.0699 2.94
70.04 C2H4N3+ 1 70.04 0.09
79.0543 C6H7+ 1 79.0542 0.55
81.0698 C6H9+ 1 81.0699 -0.45
89.0384 C7H5+ 1 89.0386 -1.42
91.0541 C7H7+ 1 91.0542 -0.95
93.0699 C7H9+ 1 93.0699 -0.29
95.0855 C7H11+ 1 95.0855 0.24
107.0855 C8H11+ 1 107.0855 -0.34
125.0153 C7H6Cl+ 1 125.0153 0.13
128.0618 C10H8+ 1 128.0621 -2.12
139.0308 C8H8Cl+ 1 139.0309 -0.82
142.0777 C11H10+ 1 142.0777 -0.01
151.0309 C9H8Cl+ 1 151.0309 0.1
156.0933 C12H12+ 1 156.0934 -0.4
163.0309 C10H8Cl+ 1 163.0309 -0.09
165.0464 C10H10Cl+ 1 165.0466 -0.63
177.0466 C11H10Cl+ 1 177.0466 0.26
191.0625 C12H12Cl+ 1 191.0622 1.7
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
59.0493 2563671.3 4
67.0544 1471856.8 2
69.0701 1896737.4 3
70.04 600470721 999
79.0543 1040933.3 1
81.0698 1941824.1 3
89.0384 945645.8 1
91.0541 1085514.9 1
93.0699 1097747.5 1
95.0855 9259522.7 15
107.0855 1846207.6 3
125.0153 86775438.9 144
128.0618 1329004.4 2
139.0308 4529202.6 7
142.0777 3474815.3 5
151.0309 3351561.4 5
156.0933 897848.3 1
163.0309 3146562.4 5
165.0464 941812 1
177.0466 4727192 7
191.0625 1385769.2 2
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