ACCESSION: MSBNK-Eawag-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
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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
//