MassBank Record: EA009611



 Prochloraz; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA009611
RECORD_TITLE: Prochloraz; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) AC$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-9410000000-c93a2e4fd9bcd6127fef PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0494 C3H6N+ 1 56.0495 -1.53 70.0287 C3H4NO+ 1 70.0287 -0.29 70.0651 C4H8N+ 1 70.0651 -0.37 85.0883 C5H11N+ 1 85.0886 -3.06 98.0599 C5H8NO+ 1 98.06 -1.74 158.9763 C7H5Cl2+ 1 158.9763 -0.14 161.9635 C6H4Cl2O+ 2 161.9634 0.85 166.9215 C5H2Cl3+ 1 166.9217 -1.02 173.9877 C7H6Cl2N+ 1 173.9872 3.1 174.9709 C7H5Cl2O+ 2 174.9712 -1.47 179.9294 C6H3Cl3+ 1 179.9295 -0.41 194.9164 C6H2Cl3O+ 1 194.9166 -0.79 196.9321 C6H4Cl3O+ 1 196.9322 -0.78 206.9278 C6H2Cl3N2+ 1 206.9278 0.11 222.9478 C8H6Cl3O+ 1 222.9479 -0.42 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 56.0494 7042.2 92 70.0287 76029.5 999 70.0651 56706.7 745 85.0883 2310 30 98.0599 1701.7 22 158.9763 6583 86 161.9635 7851.9 103 166.9215 6214.4 81 173.9877 2816.6 37 174.9709 4496.2 59 179.9294 3426.1 45 194.9164 26558.7 348 196.9321 17723.1 232 206.9278 8107.9 106 222.9478 8179.3 107 //