ACCESSION: MSBNK-Eawag-EQ00028804
RECORD_TITLE: Atrazine; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 288
CH$NAME: Atrazine
CH$NAME: 6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A
CH$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$LINK: CHEMSPIDER 2169
AC$INSTRUMENT: Q Exactive Plus
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.307 min
MS$FOCUSED_ION: BASE_PEAK 216.1013
MS$FOCUSED_ION: PRECURSOR_M/Z 216.101
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1580307400.38
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-00dj-6900000000-9b2adcfb2cd54fef040d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9792 CHClN+ 1 61.9792 0.08
  68.0244 C2H2N3+ 1 68.0243 0.56
  71.0604 C3H7N2+ 1 71.0604 0.31
  79.0058 CH4ClN2+ 1 79.0058 0.26
  90.0105 C3H5ClN+ 1 90.0105 0.04
  96.0557 C4H6N3+ 1 96.0556 0.43
  104.001 C2H3ClN3+ 1 104.001 0.45
  110.0463 C3H4N5+ 1 110.0461 1.42
  132.0324 C4H7ClN3+ 1 132.0323 0.53
  138.0775 C5H8N5+ 1 138.0774 0.83
  138.1022 C7H12N3+ 1 138.1026 -2.41
  146.0229 C3H5ClN5+ 1 146.0228 0.57
  174.0542 C5H9ClN5+ 1 174.0541 0.5
  216.1012 C8H15ClN5+ 1 216.101 0.88
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  61.9792 3467610.2 16
  68.0244 54464272 266
  71.0604 32167150 157
  79.0058 97747800 477
  90.0105 4047030.2 19
  96.0557 139575536 681
  104.001 104414112 509
  110.0463 11075878 54
  132.0324 86067232 420
  138.0775 24831992 121
  138.1022 2927737.8 14
  146.0229 61944492 302
  174.0542 204546192 999
  216.1012 15496366 75
//
