ACCESSION: MSBNK-UFZ-UA002903
RECORD_TITLE: Atrazine; APCI-ITFT; MS2; CE: 35%; R=30000; [M+H]+
DATE: 2014.06.24
AUTHORS: C. Gallampois (Umea), E. Schymanski (Eawag), W. Brack (UFZ)
LICENSE: CC BY
COPYRIGHT: Copyright (C) Eawag, 2014
PUBLICATION: Multi-criteria approach for tentative identification of polyaromatic river mutagens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 29

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$EXACT_MASS: 215.0938
CH$SMILES: CCNc1nc(nc(n1)Cl)NC(C)C
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$LINK: KEGG C06551
CH$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: APCI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT Direct infusion experiment
AC$CHROMATOGRAPHY: FLOW_RATE 5 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME N/A min
AC$CHROMATOGRAPHY: SOLVENT A methanol
AC$CHROMATOGRAPHY: SOLVENT B N/A

MS$FOCUSED_ION: BASE_PEAK 216.101
MS$FOCUSED_ION: PRECURSOR_M/Z 216.101
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.5.2.3

PK$SPLASH: splash10-00di-0900000000-57d9ea6bf49c3d43944d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0056 CH4ClN2+ 1 79.0058 -1.8
  96.0555 C4H6N3+ 1 96.0556 -1.7
  104.0008 C2H3ClN3+ 1 104.001 -1.93
  132.032 C4H7ClN3+ 1 132.0323 -1.9
  138.0772 C5H8N5+ 1 138.0774 -1.39
  138.1023 C7H12N3+ 1 138.1026 -1.69
  146.0226 C3H5ClN5+ 1 146.0228 -1.23
  146.0478 C5H9ClN3+ 1 146.048 -1.31
  174.0539 C5H9ClN5+ 1 174.0541 -1.43
  180.124 C8H14N5+ 1 180.1244 -1.84
  188.0695 C6H11ClN5+ 1 188.0697 -1.49
  216.1006 C8H15ClN5+ 1 216.101 -2.27
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  79.0056 23769.2 3
  96.0555 151418.5 19
  104.0008 105524.7 13
  132.032 51825.3 6
  138.0772 24927.7 3
  138.1023 156731.1 20
  146.0226 79558.2 10
  146.0478 93268.2 12
  174.0539 7641066.6 999
  180.124 17089.6 2
  188.0695 54280 7
  216.1006 353656.4 46
//