ACCESSION: MSBNK-CASMI_2016-SM840901
RECORD_TITLE: Simazine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2019.11.20 (Created 2016.12.12)
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8419

CH$NAME: Simazine
CH$NAME: 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₁₂ClN₅
CH$EXACT_MASS: 201.07812
CH$SMILES: CCNc1nc(Cl)nc(NCC)n1
CH$IUPAC: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)
CH$LINK: CAS 122-34-9
CH$LINK: CHEBI 27496
CH$LINK: KEGG C11172
CH$LINK: PUBCHEM CID:5216
CH$LINK: INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5027
CH$LINK: COMPTOX DTXSID4021268

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.822 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 228.1274
MS$FOCUSED_ION: PRECURSOR_M/Z 202.0854
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 2.3.1

PK$SPLASH: splash10-0udi-1490000000-dda446021d582a1a1c6c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9792 CHClN+ 1 61.9792 0.67
  68.0244 C2H2N3+ 1 68.0243 0.9
  71.0604 C3H7N2+ 1 71.0604 0.62
  79.0058 CH4ClN2+ 1 79.0058 0.39
  90.0105 C3H5ClN+ 1 90.0105 0.12
  96.0556 C4H6N3+ 1 96.0556 -0.28
  104.001 C2H3ClN3+ 1 104.001 -0.25
  107.0371 C3H8ClN2+ 1 107.0371 0.24
  124.0869 C6H10N3+ 1 124.0869 -0.11
  132.0323 C4H7ClN3+ 1 132.0323 -0.35
  138.0774 C5H8N5+ 1 138.0774 -0.25
  146.0227 C3H5ClN5+ 1 146.0228 -0.9
  166.1087 C7H12N5+ 1 166.1087 0.03
  174.0541 C5H9ClN5+ 1 174.0541 0.05
  202.0853 C7H13ClN5+ 1 202.0854 -0.27
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  61.9792 662801.7 2
  68.0244 6208741.5 23
  71.0604 11698598 45
  79.0058 2038815.8 7
  90.0105 1262522.2 4
  96.0556 20134970 77
  104.001 19824196 76
  107.0371 288313.2 1
  124.0869 44396308 171
  132.0323 46170128 178
  138.0774 1232880.5 4
  146.0227 965421.5 3
  166.1087 5972685 23
  174.0541 11512290 44
  202.0853 258808848 999
//