MassBank Record: UA002901

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Atrazine; ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: UA002901
RECORD_TITLE: Atrazine; ESI-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: ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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$SPLASH: splash10-00di-0930000000-a36935e8812ad7d9cb32
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0242 C2H2N3+ 1 68.0243 -1.52
  79.0057 CH4ClN2+ 1 79.0058 -0.15
  96.0556 C4H6N3+ 1 96.0556 0.07
  104.001 C2H3ClN3+ 1 104.001 -0.11
  132.0323 C4H7ClN3+ 1 132.0323 -0.09
  138.0774 C5H8N5+ 1 138.0774 -0.01
  138.1026 C7H12N3+ 1 138.1026 0.04
  146.0228 C3H5ClN5+ 1 146.0228 0.14
  146.048 C5H9ClN3+ 1 146.048 0.13
  174.0541 C5H9ClN5+ 1 174.0541 -0.17
  180.1243 C8H14N5+ 1 180.1244 -0.51
  188.0697 C6H11ClN5+ 1 188.0697 -0.32
  216.101 C8H15ClN5+ 1 216.101 -0.04
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  68.0242 243950.9 4
  79.0057 203695.9 3
  96.0556 1225319.6 22
  104.001 845190.1 15
  132.0323 396300.8 7
  138.0774 210443.2 3
  138.1026 1010814.6 18
  146.0228 651519.7 11
  146.048 560218.9 10
  174.0541 54918539 999
  180.1243 133625.6 2
  188.0697 386358.8 7
  216.101 23233561.4 422
//