ACCESSION: MSBNK-Eawag-EQ317102
RECORD_TITLE: Metconazole; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-00di-9005000000-462c9868a741f6c86829
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.07 C5H9+ 1 69.0699 1.5
  70.04 C2H4N3+ 1 70.04 0.23
  81.0699 C6H9+ 1 81.0699 0.53
  95.0855 C7H11+ 1 95.0855 0.24
  107.0855 C8H11+ 1 107.0855 0.03
  125.0152 C7H6Cl+ 1 125.0153 -0.67
  139.031 C8H8Cl+ 1 139.0309 0.9
  151.0311 C9H8Cl+ 1 151.0309 1.43
  163.031 C10H8Cl+ 1 163.0309 0.34
  177.0465 C11H10Cl+ 1 177.0466 -0.02
  191.0621 C12H12Cl+ 1 191.0622 -0.44
  233.1093 C15H18Cl+ 1 233.1092 0.41
  320.1524 C17H23ClN3O+ 1 320.1524 0.07
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  69.07 805941.8 1
  70.04 526749391.2 999
  81.0699 821774.7 1
  95.0855 5085571.7 9
  107.0855 1546669.5 2
  125.0152 15533652.1 29
  139.031 1849801.8 3
  151.0311 1188953.3 2
  163.031 2061637.2 3
  177.0465 8792922.8 16
  191.0621 1493269.1 2
  233.1093 8659769.2 16
  320.1524 296483679.6 562
//