ACCESSION: MSBNK-Athens_Univ-AU264702
RECORD_TITLE: Prochloraz BTS40348; LC-ESI-QTOF; MS2; CE: 20 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 2647

CH$NAME: Prochloraz BTS40348
CH$NAME: N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine
CH$NAME: N-[2-(2,4,6-trichlorophenoxy)ethyl]propan-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₄Cl₃NO
CH$EXACT_MASS: 281.0140971
CH$SMILES: CCCNCCOC1=C(Cl)C=C(Cl)C=C1Cl
CH$IUPAC: InChI=1S/C11H14Cl3NO/c1-2-3-15-4-5-16-11-9(13)6-8(12)7-10(11)14/h6-7,15H,2-5H2,1H3
CH$LINK: CAS 67747-01-7
CH$LINK: PUBCHEM CID:3842173
CH$LINK: INCHIKEY CLFQSOIBYICELN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3067696
CH$LINK: COMPTOX DTXSID90891606

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 6.998 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$FOCUSED_ION: BASE_PEAK 282.0209
MS$FOCUSED_ION: PRECURSOR_M/Z 282.0214
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$SPLASH: splash10-001i-0090000000-1b16dacd3c760192bffc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  222.9466 C8H6Cl3O+ 1 222.9479 -5.84
  224.9438 C8H6Cl2[37]ClO+ 1 224.9455 -7.29
  239.9732 C8H9Cl3NO+ 1 239.9744 -5.07
  241.9706 C8H9Cl2[37]ClNO+ 1 241.972 -5.88
  246.0439 C11H14Cl2NO+ 1 246.0447 -3.32
  282.0206 C11H15Cl3NO+ 1 282.0214 -2.6
  283.0236 C10[13]CH15Cl3NO+ 1 283.0253 -5.76
  284.0175 C11H15Cl2[37]ClNO+ 1 284.019 -5.1
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  222.9466 7104 19
  224.9438 4880 13
  239.9732 8556 23
  241.9706 7360 20
  246.0439 3300 9
  282.0206 358600 999
  283.0236 37116 103
  284.0175 269036 749
//