ACCESSION: MSBNK-UFZ-WANA0202155BE0PH
RECORD_TITLE: Terbuthylazine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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$EXACT_MASS: 229.109423192
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.032 min

MS$FOCUSED_ION: BASE_PEAK 230.1171
MS$FOCUSED_ION: PRECURSOR_M/Z 230.1167
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 59071612
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 3.11.2

PK$SPLASH: splash10-00di-2900000000-02c1cd4f46708739c8de
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0241 C2H2N3+ 1 68.0243 -3.49
  71.0601 C3H7N2+ 1 71.0604 -3.33
  79.0056 CH4ClN2+ 1 79.0058 -2.09
  90.0104 C3H5ClN+ 1 90.0105 -1.21
  96.0555 C4H6N3+ 1 96.0556 -1.37
  104.0008 C2H3ClN3+ 1 104.001 -1.46
  110.0459 C3H4N5+ 1 110.0461 -1.61
  132.0321 C4H7ClN3+ 1 132.0323 -1.47
  138.0772 C5H8N5+ 1 138.0774 -1.33
  146.0226 C3H5ClN5+ 1 146.0228 -1.35
  174.0539 C5H9ClN5+ 1 174.0541 -1.3
  230.1163 C9H17ClN5+ 1 230.1167 -1.64
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  68.0241 261529.8 36
  71.0601 172054.1 24
  79.0056 662913.9 93
  90.0104 39942.7 5
  96.0555 989145.6 139
  104.0008 387401.5 54
  110.0459 50271.7 7
  132.0321 953247.6 134
  138.0772 284893.9 40
  146.0226 777797.2 109
  174.0539 7071482 999
  230.1163 28384.9 4
//