MassBank Record: ET210001



 Cyproconazole (CP); LC-ESI-QFT; MS2; CE: 40; R=70000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET210001
RECORD_TITLE: Cyproconazole (CP); LC-ESI-QFT; MS2; CE: 40; R=70000; [M+H]+
DATE: 2016.01.07
AUTHORS: A. Roesch, E. Schymanski, J. Hollender, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
PUBLICATION: Roesch A, Anliker S, Hollender J, How Biotransformation Influences Toxicokinetics of Azole Fungicides in the Aquatic Invertebrate Gammarus pulex (submitted)
COMMENT: CONFIDENCE Parent Substance (Level 1)
COMMENT: INTERNAL_ID 2100

CH$NAME: Cyproconazole (CP) CH$NAME: Cyproconazole CH$NAME: 2-(4-chlorophenyl)-3-cyclopropyl-1-(1,2,4-triazol-1-yl)butan-2-ol CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C15H18ClN3O CH$EXACT_MASS: 291.1138 CH$SMILES: CC(C1CC1)C(O)(CN1C=NC=N1)C1=CC=C(Cl)C=C1 CH$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: CHEBI 83748 CH$LINK: KEGG C18456 CH$LINK: PUBCHEM 86132 CH$LINK: INCHIKEY UFNOUKDBUJZYDE-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 77706
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 70000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5 um, 2.1x50 mm, Waters with guard column AC$CHROMATOGRAPHY: FLOW_GRADIENT 87/13/0 at 0 min, 7/93/0 at 20 min, 0/0/100 at 20.2-26 min, 87/13/0 at 26.2 min, 87/13/0 at 32.3 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 15.7 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT C isopropanol
MS$FOCUSED_ION: BASE_PEAK 292.1213 MS$FOCUSED_ION: PRECURSOR_M/Z 292.1211 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.99.7
PK$SPLASH: splash10-00di-9300000000-4dd935a9dee1aae2b797 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 69.07 C5H9+ 1 69.0699 2.07 70.04 C2H4N3+ 1 70.04 0.23 125.0152 C7H6Cl+ 1 125.0153 -0.03 130.0776 C10H10+ 1 130.0777 -0.71 138.9945 C7H4ClO+ 1 138.9945 -0.42 139.0309 C8H8Cl+ 1 139.0309 -0.25 155.0261 C8H8ClO+ 1 155.0258 1.94 163.0306 C10H8Cl+ 1 163.0309 -1.62 165.0463 C10H10Cl+ 1 165.0466 -1.24 292.1215 C15H19ClN3O+ 1 292.1211 1.21 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 69.07 2311815.8 11 70.04 205605856 999 125.0152 70839880 344 130.0776 212670.5 1 138.9945 3603744.5 17 139.0309 773733.9 3 155.0261 241981.8 1 163.0306 293519 1 165.0463 783518.5 3 292.1215 2582638.5 12 //