ACCESSION: MSBNK-UFZ-WANA022925AF82PH
RECORD_TITLE: Atrazine; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0v4j-9700000000-f01c2107820da47d67d5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9789 CHClN+ 1 61.9792 -4.6
  68.0241 C2H2N3+ 1 68.0243 -3.94
  71.0601 C3H7N2+ 1 71.0604 -3.56
  79.0056 CH4ClN2+ 1 79.0058 -2.32
  90.0103 C3H5ClN+ 1 90.0105 -2.16
  96.0555 C4H6N3+ 1 96.0556 -1.77
  104.0008 C2H3ClN3+ 1 104.001 -1.76
  110.046 C3H4N5+ 1 110.0461 -1.55
  132.0321 C4H7ClN3+ 1 132.0323 -1.81
  138.0772 C5H8N5+ 1 138.0774 -1.51
  146.0226 C3H5ClN5+ 1 146.0228 -1.65
  174.0538 C5H9ClN5+ 1 174.0541 -1.5
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  61.9789 50771.2 45
  68.0241 812419.8 723
  71.0601 386702.4 344
  79.0056 502879 447
  90.0103 29742 26
  96.0555 771828.2 687
  104.0008 1121440.2 999
  110.046 109309.1 97
  132.0321 342455.8 305
  138.0772 110963.3 98
  146.0226 265591.3 236
  174.0538 262982.1 234
//