MassBank Record: EA009610



 Prochloraz; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA009610
RECORD_TITLE: Prochloraz; LC-ESI-ITFT; MS2; CE: 45%; 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 96

CH$NAME: Prochloraz CH$NAME: N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]-1-imidazolecarboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C15H16Cl3N3O2 CH$EXACT_MASS: 375.0303 CH$SMILES: Cl-c(cc(Cl)c1OCCN(C(=O)N(C=N2)C=C2)CCC)cc1Cl CH$IUPAC: InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3 CH$LINK: CAS 67747-09-5 CH$LINK: KEGG C11182 CH$LINK: PUBCHEM CID:73665 CH$LINK: INCHIKEY TVLSRXXIMLFWEO-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 66316
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) AC$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 12.2 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 376.0387 MS$FOCUSED_ION: PRECURSOR_M/Z 376.0381 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: splash10-00di-9120000000-46b8460a97c9653aee9a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0494 C3H6N+ 1 56.0495 -1.35 70.0287 C3H4NO+ 1 70.0287 -0.29 70.0651 C4H8N+ 1 70.0651 -0.37 85.0886 C5H11N+ 1 85.0886 -0.13 98.0601 C5H8NO+ 2 98.06 0.1 173.9872 C7H6Cl2N+ 2 173.9872 0.17 174.9711 C7H5Cl2O+ 2 174.9712 -0.27 194.9165 C6H2Cl3O+ 1 194.9166 -0.48 196.9321 C6H4Cl3O+ 1 196.9322 -0.58 201.9819 C5H9Cl3N2+ 3 201.9826 -3.28 222.9478 C8H6Cl3O+ 1 222.9479 -0.15 244.0285 C11H12Cl2NO+ 3 244.029 -2.4 265.9532 C9H7Cl3NO2+ 1 265.9537 -1.87 308.0005 C12H13Cl3NO2+ 1 308.0006 -0.45 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 56.0494 7326.2 71 70.0287 95215.3 934 70.0651 101761.1 999 85.0886 4416.3 43 98.0601 4370.3 42 173.9872 3499.2 34 174.9711 9224.8 90 194.9165 22283.6 218 196.9321 6921.5 67 201.9819 12459.9 122 222.9478 36881.5 362 244.0285 4121.2 40 265.9532 7972.3 78 308.0005 14152.7 138 //