ACCESSION: MSBNK-Eawag-EA009609
RECORD_TITLE: Prochloraz; LC-ESI-ITFT; MS2; CE: 30%; 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
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-0a4i-4069000000-225b6a986f3dc3d0587e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -0.99
  70.0287 C3H4NO+ 1 70.0287 -0.15
  70.0651 C4H8N+ 1 70.0651 -0.22
  174.9712 C7H5Cl2O+ 2 174.9712 0.02
  194.9165 C6H2Cl3O+ 1 194.9166 -0.28
  201.9821 C5H9Cl3N2+ 3 201.9826 -2.49
  222.9478 C8H6Cl3O+ 1 222.9479 -0.51
  244.0289 C11H12Cl2NO+ 3 244.029 -0.56
  265.9535 C9H7Cl3NO2+ 1 265.9537 -0.78
  280.0054 C14H10Cl2O2+ 2 280.0052 0.51
  308.0003 C12H13Cl3NO2+ 2 308.0006 -1.23
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  56.0494 8246.8 29
  70.0287 97813.7 346
  70.0651 37427 132
  174.9712 6232 22
  194.9165 6494.5 23
  201.9821 17521.7 62
  222.9478 23489.7 83
  244.0289 18722.4 66
  265.9535 92745 328
  280.0054 39287 139
  308.0003 281910 999
//