ACCESSION: MSBNK-Athens_Univ-AU253902
RECORD_TITLE: Desisopropylatrazine; 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 2539

CH$NAME: Desisopropylatrazine
CH$NAME: Deisopropylatrazine
CH$NAME: 6-chloro-2-N-ethyl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₅H₈ClN₅
CH$EXACT_MASS: 173.0468229
CH$SMILES: CCNC1=NC(Cl)=NC(N)=N1
CH$IUPAC: InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)
CH$LINK: CAS 1007-28-9
CH$LINK: CHEBI 27399
CH$LINK: KEGG C06556
CH$LINK: PUBCHEM CID:13878
CH$LINK: INCHIKEY IVENSCMCQBJAKW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13278
CH$LINK: COMPTOX DTXSID0037495

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 4.690 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$FOCUSED_ION: BASE_PEAK 198.1341
MS$FOCUSED_ION: PRECURSOR_M/Z 174.0541
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$SPLASH: splash10-00di-0900000000-74038c40b11ef698a512
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  132.0312 C4H7ClN3+ 2 132.0323 -8.24
  133.0343 C3[13]CH7ClN3+ 1 133.0362 -14.27
  134.0285 C4H7[37]ClN3+ 1 134.0299 -10.76
  138.0764 C5H8N5+ 1 138.0774 -7.58
  139.0815 C4[13]CH8N5+ 1 139.0813 1.05
  146.0216 C3H5ClN5+ 1 146.0228 -8.08
  148.0192 C3H5[37]ClN5+ 1 148.0204 -7.99
  174.0533 C5H9ClN5+ 1 174.0541 -4.87
  175.056 C4[13]CH9ClN5+ 1 175.058 -11.42
  176.0501 C5H9[37]ClN5+ 1 176.0517 -9.05
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  132.0312 32424 272
  133.0343 1436 12
  134.0285 8452 71
  138.0764 9988 83
  139.0815 760 6
  146.0216 17964 151
  148.0192 5688 47
  174.0533 118792 999
  175.056 6296 52
  176.0501 33448 281
//