ACCESSION: MSBNK-Athens_Univ-AU314102
RECORD_TITLE: Simazine; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.08
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 3141

CH$NAME: Simazine
CH$NAME: 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₁₂ClN₅
CH$EXACT_MASS: 201.0781231
CH$SMILES: CCNC1=NC(NCC)=NC(Cl)=N1
CH$IUPAC: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)
CH$LINK: CAS 122-34-9
CH$LINK: CHEBI 27496
CH$LINK: KEGG C11172
CH$LINK: PUBCHEM CID:5216
CH$LINK: INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5027
CH$LINK: COMPTOX DTXSID4021268

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 6.9 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$FOCUSED_ION: BASE_PEAK 150.1116
MS$FOCUSED_ION: PRECURSOR_M/Z 202.0854
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-0udi-0590000000-554571e4ddb17bb31bc0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  124.0859 C6H10N3+ 1 124.0869 -7.97
  132.0315 C4H7ClN3+ 2 132.0323 -6.14
  138.0773 C5H8N5+ 2 138.0774 -0.73
  166.108 C7H12N5+ 1 166.1087 -4.57
  167.1075 C6H11N6+ 1 167.104 21.18
  174.0534 C5H9ClN5+ 1 174.0541 -3.96
  202.0848 C7H13ClN5+ 1 202.0854 -3.01
  203.0866 C6[13]CH13ClN5+ 1 203.0879 -6.4
  204.0820 C7H13[37]ClN5+ 1 204.0825 -2.45
  205.0837 C6[13]CH13[37]ClN5+ 1 205.0847 -4.88
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  124.0859 5176 243
  132.0315 6952 326
  138.0773 516 24
  166.108 2220 104
  167.1075 320 15
  174.0534 2996 140
  202.0848 21276 999
  203.0866 2308 108
  204.0820 4768 224
  205.0837 404 18
//