ACCESSION: MSBNK-CASMI_2016-SM840801
RECORD_TITLE: Desethylatrazine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 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 8408

CH$NAME: Desethylatrazine
CH$NAME: Deethylatrazine
CH$NAME: 6-chloro-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₁₀ClN₅
CH$EXACT_MASS: 187.06247
CH$SMILES: CC(C)Nc1nc(N)nc(Cl)n1
CH$IUPAC: InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)
CH$LINK: CAS 6190-65-4
CH$LINK: CHEBI 28212
CH$LINK: KEGG C06559
CH$LINK: PUBCHEM CID:22563
CH$LINK: INCHIKEY DFWFIQKMSFGDCQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21157
CH$LINK: COMPTOX DTXSID5037494

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 6.738 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 188.0695
MS$FOCUSED_ION: PRECURSOR_M/Z 188.0697
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$SPLASH: splash10-000j-0900000000-f891b01d12a9ea4d9cfd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9795 CHClN+ 1 61.9792 4.43
  68.0244 C2H2N3+ 1 68.0243 0.9
  79.0058 CH4ClN2+ 1 79.0058 0.01
  86.0348 C2H4N3O+ 1 86.0349 -0.52
  104.001 C2H3ClN3+ 1 104.001 -0.25
  110.0461 C3H4N5+ 1 110.0461 -0.29
  110.0713 C5H8N3+ 1 110.0713 -0.06
  128.0567 C3H6N5O+ 2 128.0567 -0.11
  146.0227 C3H5ClN5+ 1 146.0228 -0.37
  188.0697 C6H11ClN5+ 1 188.0697 -0.34
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  61.9795 458452.1 2
  68.0244 5884357.5 27
  79.0058 15402704 71
  86.0348 1295327 6
  104.001 15558673 72
  110.0461 10571969 48
  110.0713 689761.6 3
  128.0567 1757461.2 8
  146.0227 149564800 693
  188.0697 215594128 999
//