ACCESSION: MSBNK-Eawag-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
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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
//