ACCESSION: MSBNK-UFZ-WANA0202213166PH
RECORD_TITLE: Terbuthylazine; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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 11.033 min

MS$FOCUSED_ION: BASE_PEAK 230.1172
MS$FOCUSED_ION: PRECURSOR_M/Z 230.1167
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 59970860
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$SPLASH: splash10-00dj-4900000000-ec95e547ffffeb8832cf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.979 CHClN+ 1 61.9792 -2.94
  68.0241 C2H2N3+ 1 68.0243 -3.15
  71.0602 C3H7N2+ 1 71.0604 -3.02
  79.0056 CH4ClN2+ 1 79.0058 -1.84
  90.0104 C3H5ClN+ 1 90.0105 -1.22
  96.0555 C4H6N3+ 1 96.0556 -1.13
  104.0009 C2H3ClN3+ 1 104.001 -1.25
  110.046 C3H4N5+ 1 110.0461 -0.86
  132.0322 C4H7ClN3+ 1 132.0323 -1.11
  138.0773 C5H8N5+ 1 138.0774 -1.18
  146.0227 C3H5ClN5+ 1 146.0228 -1.02
  174.0539 C5H9ClN5+ 1 174.0541 -0.89
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  61.979 58223.8 5
  68.0241 1541921.5 134
  71.0602 1062884 92
  79.0056 2724192.2 238
  90.0104 151709 13
  96.0555 4489346 392
  104.0009 2454284 214
  110.046 378022.5 33
  132.0322 3437144.8 300
  138.0773 1059969.6 92
  146.0227 2604293.5 227
  174.0539 11424025 999
//