ACCESSION: MSBNK-Eawag-EA009607
RECORD_TITLE: Prochloraz; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [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 7500
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$SPLASH: splash10-00xr-6910000000-57a6bf28f0ea23b864a3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -1.17
  70.0287 C3H4NO+ 1 70.0287 -0.29
  70.0653 C4H8N+ 1 70.0651 1.77
  132.9605 C5H3Cl2+ 1 132.9606 -0.69
  142.9444 C6HCl2+ 1 142.945 -3.86
  158.9757 C7H5Cl2+ 1 158.9763 -3.66
  161.9634 C6H4Cl2O+ 2 161.9634 -0.01
  166.9215 C5H2Cl3+ 1 166.9217 -0.72
  206.927 C6H2Cl3N2+ 1 206.9278 -3.71
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  56.0494 3000.1 106
  70.0287 26783.3 947
  70.0653 11690.3 413
  132.9605 12107.4 428
  142.9444 6591.7 233
  158.9757 3292.1 116
  161.9634 9566.6 338
  166.9215 28252.1 999
  206.927 7413.4 262
//