MassBank Record: EA008612



 Cyproconazole; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA008612
RECORD_TITLE: Cyproconazole; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [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$LINK: CHEMSPIDER 77706
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$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 75 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$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$SPLASH: splash10-00b9-8900000000-51545702d16595715e22 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 69.0699 C5H9+ 1 69.0699 0.77 70.04 C2H4N3+ 1 70.04 0.38 89.0387 C7H5+ 1 89.0386 0.82 103.0543 C8H7+ 1 103.0542 1.1 125.0153 C7H6Cl+ 1 125.0153 0.13 129.0698 C10H9+ 1 129.0699 -0.36 130.0778 C10H10+ 1 130.0777 0.6 138.9945 C7H4ClO+ 1 138.9945 0.08 139.0057 C9HNO+ 2 139.0053 3.27 139.031 C8H8Cl+ 1 139.0309 0.47 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 69.0699 5950.2 9 70.04 655479 996 89.0387 7398.9 11 103.0543 3152.7 4 125.0153 657041.8 999 129.0698 2380.8 3 130.0778 4982.3 7 138.9945 24194.5 36 139.0057 12483.2 18 139.031 3328 5 //