ACCESSION: MSBNK-Eawag-EA008613
RECORD_TITLE: Cyproconazole; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 86

CH$NAME: Cyproconazole
CH$NAME: 2-(4-chlorophenyl)-3-cyclopropyl-1-(1,2,4-triazol-1-yl)-2-butanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₈ClN₃O
CH$EXACT_MASS: 291.1133
CH$SMILES: Cl-c(ccc1C(O)(CN(N=C2)C=N2)C(C(C3)C3)C)cc1
CH$IUPAC: InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3
CH$LINK: CAS 94361-06-5
CH$LINK: PUBCHEM CID:86132
CH$LINK: INCHIKEY UFNOUKDBUJZYDE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 77706
CH$LINK: COMPTOX DTXSID0032601

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
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 30000
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 11.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 292.1217
MS$FOCUSED_ION: PRECURSOR_M/Z 292.1211
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 1.3.1

PK$SPLASH: splash10-00b9-8900000000-de4067bc73600bdb08ff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.07 C5H9+ 1 69.0699 1.06
  70.04 C2H4N3+ 1 70.04 0.66
  89.0386 C7H5+ 1 89.0386 0.04
  90.0464 C7H6+ 1 90.0464 0.2
  98.9996 C5H4Cl+ 1 98.9996 0.06
  103.0544 C8H7+ 1 103.0542 1.49
  125.0153 C7H6Cl+ 1 125.0153 0.61
  128.0622 C10H8+ 1 128.0621 0.85
  129.07 C10H9+ 1 129.0699 0.8
  130.0777 C10H10+ 1 130.0777 0.29
  137.0154 C8H6Cl+ 1 137.0153 0.84
  138.9945 C7H4ClO+ 1 138.9945 0.15
  139.0058 C9HNO+ 2 139.0053 3.78
  139.0312 C8H8Cl+ 1 139.0309 2.34
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  69.07 1942.2 3
  70.04 513509.8 928
  89.0386 27716.1 50
  90.0464 3397.8 6
  98.9996 13917.5 25
  103.0544 4565.1 8
  125.0153 552777.1 999
  128.0622 2446.3 4
  129.07 1857.3 3
  130.0777 2691.4 4
  137.0154 1783.1 3
  138.9945 13582.1 24
  139.0058 22724.5 41
  139.0312 1993.1 3
//