ACCESSION: MSBNK-Eawag-EA009613
RECORD_TITLE: Prochloraz; 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 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
CH$LINK: COMPTOX DTXSID4024270

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 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$SPLASH: splash10-00xr-4900000000-57c2c3ba2bd53bbb5dd5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -0.99
  70.0287 C3H4NO+ 1 70.0287 -0.43
  70.0651 C4H8N+ 1 70.0651 -0.65
  132.9606 C5H3Cl2+ 1 132.9606 -0.62
  142.9448 C6HCl2+ 1 142.945 -1.34
  158.9761 C7H5Cl2+ 1 158.9763 -0.83
  161.9633 C6H4Cl2O+ 2 161.9634 -0.57
  166.9216 C5H2Cl3+ 1 166.9217 -0.54
  179.9294 C6H3Cl3+ 1 179.9295 -0.53
  194.9164 C6H2Cl3O+ 1 194.9166 -0.79
  206.9275 C6H2Cl3N2+ 1 206.9278 -1.53
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  56.0494 3721.5 109
  70.0287 25474.9 749
  70.0651 12893.3 379
  132.9606 15016 441
  142.9448 3218.6 94
  158.9761 5027.6 147
  161.9633 13084.8 384
  166.9216 33956.9 999
  179.9294 5420.4 159
  194.9164 4582.6 134
  206.9275 3927.7 115
//