ACCESSION: MSBNK-Athens_Univ-AU310904
RECORD_TITLE: Atrazine; LC-ESI-QTOF; MS2; CE: 40 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 3109

CH$NAME: Atrazine
CH$NAME: 6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₄ClN₅
CH$EXACT_MASS: 215.0937731
CH$SMILES: CCNC1=NC(NC(C)C)=NC(Cl)=N1
CH$IUPAC: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)
CH$LINK: CAS 1912-24-9
CH$LINK: CHEBI 15930
CH$LINK: KEGG C06551
CH$LINK: PUBCHEM CID:2256
CH$LINK: INCHIKEY MXWJVTOOROXGIU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2169
CH$LINK: COMPTOX DTXSID9020112

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 8.0 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$FOCUSED_ION: BASE_PEAK 216.1011
MS$FOCUSED_ION: PRECURSOR_M/Z 216.101
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$SPLASH: splash10-007k-0900000000-5b2179fcabb41a9319e0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  110.0476 C2H9ClN3+ 2 110.048 -2.81
  132.0319 C4H7ClN3+ 2 132.0323 -3.2
  133.0346 C3[13]CH7ClN3+ 1 133.0344 1.5
  134.0279 C4H7[37]ClN3+ 1 134.0294 -11.19
  138.0762 C5H8N5+ 2 138.0774 -9.15
  139.0788 C4[13]CH8N5+ 1 139.0793 -3.6
  146.022 C3H5ClN5+ 1 146.0228 -5.36
  147.0253 C2[13]CH5ClN5+ 1 147.0239 9.52
  148.0188 C3H5[37]ClN5+ 1 148.0199 -7.43
  159.0304 C4H6ClN5+ 1 159.0306 -1.67
  172.037 C5H7ClN5+ 1 172.0384 -8.56
  174.0532 C5H9ClN5+ 1 174.0541 -5.03
  175.0559 C4[13]CH9ClN5+ 1 175.0559 -0.13
  176.0501 C5H9[37]ClN5+ 1 176.0512 -6.25
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  110.0476 368 28
  132.0319 11784 889
  133.0346 528 40
  134.0279 3380 255
  138.0762 6188 467
  139.0788 400 30
  146.022 13244 999
  147.0253 768 58
  148.0188 3892 294
  159.0304 320 24
  172.037 576 43
  174.0532 11580 873
  175.0559 848 64
  176.0501 4276 323
//