ACCESSION: MSBNK-Athens_Univ-AU253906
RECORD_TITLE: Desisopropylatrazine; LC-ESI-QTOF; MS2; CE: Ramp 17.1-25.6 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 17.1-25.6 eV
AC$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 4.693 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$FOCUSED_ION: BASE_PEAK 198.1351
MS$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$SPLASH: splash10-00di-1900000000-f6072996b79fc2ac44b1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9786 CHClN+ 1 61.9792 -9.08
  68.024 C2H2N3+ 1 68.0243 -5.12
  71.0599 C3H7N2+ 1 71.0604 -6.03
  79.0054 CH4ClN2+ 1 79.0058 -4.51
  81.0025 CH4[37]ClN2+ 1 81.0034 -10.09
  96.0559 C4H6N3+ 1 96.0556 2.91
  104.0018 C2H3ClN3+ 1 104.001 7.93
  105.9981 C2H3[37]ClN3+ 1 105.9986 -4.48
  110.0459 C3H4N5+ 2 110.0461 -2.04
  132.0323 C4H7ClN3+ 2 132.0323 -0.38
  133.0351 C3[13]CH7ClN3+ 1 133.0362 -8.14
  134.0294 C4H7[37]ClN3+ 1 134.0299 -3.78
  138.0771 C5H8N5+ 1 138.0774 -2.66
  146.0227 C3H5ClN5+ 1 146.0228 -0.44
  148.0198 C3H5[37]ClN5+ 1 148.0204 -4.29
  174.0544 C5H9ClN5+ 1 174.0541 1.74
  175.0565 C4[13]CH9ClN5+ 1 175.058 -8.52
  176.0509 C5H9[37]ClN5+ 1 176.0517 -4.53
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  61.9786 1496 10
  68.024 16340 120
  71.0599 8900 65
  79.0054 12996 95
  81.0025 3448 25
  96.0559 8936 65
  104.0018 5496 40
  105.9981 1364 10
  110.0459 724 5
  132.0323 40132 294
  133.0351 1552 11
  134.0294 7392 54
  138.0771 8788 64
  146.0227 19432 142
  148.0198 4396 32
  174.0544 136028 999
  175.0565 8836 64
  176.0509 38576 283
//