ACCESSION: MSBNK-Athens_Univ-AU264301
RECORD_TITLE: Prochloraz BTS44596; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.05.30
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 2643

CH$NAME: Prochloraz BTS44596
CH$NAME: N-[propyl-[2-(2,4,6-trichlorophenoxy)ethyl]carbamoyl]formamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₅Cl₃N₂O₃
CH$EXACT_MASS: 352.0148254
CH$SMILES: CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(=O)NC=O
CH$IUPAC: InChI=1S/C13H15Cl3N2O3/c1-2-3-18(13(20)17-8-19)4-5-21-12-10(15)6-9(14)7-11(12)16/h6-8H,2-5H2,1H3,(H,17,19,20)
CH$LINK: PUBCHEM CID:57472173
CH$LINK: INCHIKEY RHDVQZWCBQXOJW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 23255241
CH$LINK: COMPTOX DTXSID50891607

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 11.158 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$FOCUSED_ION: BASE_PEAK 353.0214
MS$FOCUSED_ION: PRECURSOR_M/Z 353.0221
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$SPLASH: splash10-0pb9-0009000000-f8ee64024d5d963e8615
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  157.0966 C7H13N2O2+ 1 157.0972 -3.48
  239.9744 C8H9Cl3NO+ 3 239.9744 -0.16
  241.9714 C8H9Cl2[37]ClNO+ 1 241.972 -2.7
  265.9541 C9H7Cl3NO2+ 2 265.9537 1.47
  267.9502 C9H7Cl2[37]ClNO2+ 1 267.9513 -4.1
  308.0002 C12H13Cl3NO2+ 1 308.0006 -1.31
  309.0034 C11[13]CH13Cl3NO2+ 1 309.0045 -3.59
  309.9971 C12H13Cl2[37]ClNO2+ 1 309.9982 -3.56
  310.9994 C12H14Cl3O3+ 2 311.0003 -2.77
  311.9941 C11H13Cl3NO3+ 1 311.9956 -4.74
  353.0213 C13H16Cl3N2O3+ 1 353.0221 -2.13
  354.0241 C12[13]CH16Cl3N2O3+ 1 354.026 -5.5
  355.0189 C13H16Cl2[37]ClN2O3+ 1 355.0197 -2.36
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  157.0966 728 6
  239.9744 624 5
  241.9714 756 6
  265.9541 2448 20
  267.9502 3192 26
  308.0002 75468 638
  309.0034 10388 87
  309.9971 72120 609
  310.9994 6724 56
  311.9941 1440 12
  353.0213 118140 999
  354.0241 15664 132
  355.0189 104324 882
//