ACCESSION: MSBNK-UFZ-UF403201
RECORD_TITLE: Terbuthylazine; 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 4032

CH$NAME: Terbuthylazine
CH$NAME: 2-N-Tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₆ClN₅
CH$EXACT_MASS: 229.1094
CH$SMILES: CCNC1=NC(Cl)=NC(NC(C)(C)C)=N1
CH$IUPAC: InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)
CH$LINK: CAS 5915-41-3
CH$LINK: CHEBI 30263
CH$LINK: KEGG C18810
CH$LINK: PUBCHEM CID:22206
CH$LINK: INCHIKEY FZXISNSWEXTPMF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 20848
CH$LINK: COMPTOX DTXSID4027608

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

MS$FOCUSED_ION: BASE_PEAK 230.1163
MS$FOCUSED_ION: PRECURSOR_M/Z 230.1167
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$SPLASH: splash10-00di-0900000000-dc1913a0cfe4721097bb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0603 C3H7N2+ 1 71.0604 -1.04
  79.0057 CH4ClN2+ 1 79.0058 -0.81
  90.0104 C3H5ClN+ 1 90.0105 -0.96
  96.0556 C4H6N3+ 1 96.0556 -0.6
  104.001 C2H3ClN3+ 1 104.001 -0.46
  110.046 C3H4N5+ 1 110.0461 -0.82
  132.0323 C4H7ClN3+ 1 132.0323 -0.38
  138.0774 C5H8N5+ 1 138.0774 0.11
  146.0227 C3H5ClN5+ 1 146.0228 -0.34
  174.054 C5H9ClN5+ 1 174.0541 -0.74
  230.1168 C9H17ClN5+ 1 230.1167 0.53
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  71.0603 84716.7 7
  79.0057 688666.9 57
  90.0104 30480.6 2
  96.0556 684171.3 56
  104.001 463939 38
  110.046 55550.1 4
  132.0323 1057164.8 87
  138.0774 289173.3 23
  146.0227 984855.6 81
  174.054 12048450 999
  230.1168 115733.6 9
//