ACCESSION: MSBNK-UFZ-UF402501
RECORD_TITLE: Desethylatrazine; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4025

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: 187.0625
CH$SMILES: CC(C)NC1=NC(N)=NC(Cl)=N1
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 19.159 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 163.1327
MS$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 2.2.1

PK$SPLASH: splash10-0002-0900000000-2290849e684fc9795ece
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0058 CH4ClN2+ 1 79.0058 0.06
  104.001 C2H3ClN3+ 1 104.001 0.2
  110.0462 C3H4N5+ 1 110.0461 0.29
  128.0568 C3H6N5O+ 2 128.0567 0.85
  146.0228 C3H5ClN5+ 1 146.0228 -0.13
  188.0699 C6H11ClN5+ 1 188.0697 0.63
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  79.0058 205928 77
  104.001 313326 118
  110.0462 114788.5 43
  128.0568 22517.7 8
  146.0228 2640784.2 999
  188.0699 895085.6 338
//