ACCESSION: MSBNK-UFZ-WANA0229237762PH
RECORD_TITLE: Atrazine; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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$EXACT_MASS: 215.093773128
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-230
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.863 min

MS$FOCUSED_ION: BASE_PEAK 216.1014
MS$FOCUSED_ION: PRECURSOR_M/Z 216.101
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 38091068
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 3.11.2

PK$SPLASH: splash10-0fdk-7900000000-aa518784ac8bcd706cb0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.979 CHClN+ 1 61.9792 -3.68
  68.0241 C2H2N3+ 1 68.0243 -3.27
  71.0602 C3H7N2+ 1 71.0604 -2.91
  79.0056 CH4ClN2+ 1 79.0058 -1.74
  85.0759 C4H9N2+ 1 85.076 -1.46
  90.0104 C3H5ClN+ 1 90.0105 -1.39
  96.0555 C4H6N3+ 1 96.0556 -1.05
  104.0009 C2H3ClN3+ 1 104.001 -1.25
  107.0369 C3H8ClN2+ 1 107.0371 -1.03
  110.046 C3H4N5+ 1 110.0461 -1.07
  132.0322 C4H7ClN3+ 1 132.0323 -1.11
  138.0773 C5H8N5+ 1 138.0774 -1.07
  146.0227 C3H5ClN5+ 1 146.0228 -0.91
  172.0382 C5H7ClN5+ 1 172.0384 -1.61
  174.0539 C5H9ClN5+ 1 174.0541 -0.89
  180.1244 C8H14N5+ 1 180.1244 -0.04
  216.1009 C8H15ClN5+ 1 216.101 -0.73
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  61.979 43387 27
  68.0241 940414.6 592
  71.0602 531449.1 334
  79.0056 819601.7 516
  85.0759 10863.1 6
  90.0104 41839.1 26
  96.0555 1529262.6 963
  104.0009 1584844.1 999
  107.0369 8304.4 5
  110.046 163910 103
  132.0322 792879.7 499
  138.0773 263386.1 166
  146.0227 666665.3 420
  172.0382 9579 6
  174.0539 1138424.1 717
  180.1244 6968.9 4
  216.1009 27315.9 17
//