ACCESSION: MSBNK-Athens_Univ-AU256602
RECORD_TITLE: Prochloraz; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2566

CH$NAME: Prochloraz
CH$NAME: N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₆Cl₃N₃O₂
CH$EXACT_MASS: 375.0308098
CH$SMILES: CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(=O)N1C=CN=C1
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 7789-20-0
CH$LINK: CHEBI 8434
CH$LINK: KEGG C11182
CH$LINK: PUBCHEM CID:73665
CH$LINK: INCHIKEY TVLSRXXIMLFWEO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 66316
CH$LINK: COMPTOX DTXSID4024270

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.320 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 376.038
MS$FOCUSED_ION: PRECURSOR_M/Z 376.0381
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0a4i-0039000000-e48245650e00cb2c8151
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  174.9703 C5H3Cl2N3+ 4 174.9699 2.52
  194.9162 C6H2Cl3O+ 2 194.9166 -1.98
  201.9813 C11H3ClO2+ 4 201.9816 -1.36
  203.9787 C11H3[37]ClO2+ 1 203.9792 -2.62
  222.9472 C6H4Cl3N3+ 3 222.9465 2.81
  224.9445 C6H4Cl2[37]ClN3+ 1 224.9441 1.57
  237.9588 C8H7Cl3NO+ 3 237.9588 0.03
  239.9553 C8H7Cl2[37]ClNO+ 1 239.9564 -4.3
  239.9737 C8H9Cl3NO+ 4 239.9744 -2.91
  241.9712 C8H9Cl2[37]ClNO+ 1 241.972 -3.55
  244.0286 C14H9ClO2+ 5 244.0286 0.05
  245.0353 C12H8ClN3O+ 5 245.035 0.92
  246.0256 C14H9[37]ClO2+ 1 246.0262 -2.43
  265.9538 C9H7Cl3NO2+ 3 265.9537 0.4
  266.9564 C8[13]CH7Cl3NO2+ 1 266.9576 -4.42
  267.9509 C9H7Cl2[37]ClNO2+ 1 267.9513 -1.51
  268.9533 C13HCl2N3+ 4 268.9542 -3.27
  280.0056 C11H13Cl3NO+ 4 280.0057 -0.32
  282.0031 C11H13Cl2[37]ClNO+ 1 282.0033 -0.68
  283.9639 C15H4Cl2NO+ 2 283.9664 -8.84
  285.9612 C15H4Cl[37]ClNO+ 1 285.964 -9.83
  308.001 C12H13Cl3NO2+ 2 308.0006 1.04
  309.0041 C11[13]CH13Cl3NO2+ 1 309.0045 -1.45
  309.9982 C12H13Cl2[37]ClNO2+ 1 309.9982 -0.21
  311.0012 C15H12Cl3N+ 2 311.003 -5.7
  311.9949 C14H11Cl3N2+ 1 311.9982 -10.57
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  174.9703 4360 5
  194.9162 4568 5
  201.9813 11304 13
  203.9787 5588 6
  222.9472 21084 24
  224.9445 15684 18
  237.9588 6332 7
  239.9553 5720 6
  239.9737 21464 24
  241.9712 21264 24
  244.0286 19044 22
  245.0353 7304 8
  246.0256 8092 9
  265.9538 210672 244
  266.9564 22108 25
  267.9509 173616 201
  268.9533 9516 11
  280.0056 38268 44
  282.0031 29856 34
  283.9639 8140 9
  285.9612 6672 7
  308.001 860476 999
  309.0041 94316 109
  309.9982 692860 804
  311.0012 44464 51
  311.9949 10332 11
//