ACCESSION: MSBNK-Athens_Univ-AU367606
RECORD_TITLE: Terbutylazine; LC-ESI-QTOF; MS2; CE: Ramp 19.1-28.6 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 3676

CH$NAME: Terbutylazine
CH$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: 229.1094232
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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 19.1-28.6 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.403 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 230.1167
MS$FOCUSED_ION: PRECURSOR_M/Z 230.1167
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-00di-1900000000-3d035f300de6cbe68f51
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0693 C4H9+ 1 57.0699 -10.5
  68.0238 C2H2N3+ 1 68.0243 -7.34
  71.0599 C3H7N2+ 1 71.0604 -6.26
  79.0055 CH4ClN2+ 1 79.0058 -2.81
  81.0025 CH4[37]ClN2+ 1 81.0034 -10
  96.0558 C4H6N3+ 2 96.0556 2.06
  104.0019 C2H3ClN3+ 1 104.001 8.44
  105.9991 C2H3[37]ClN3+ 1 105.9986 5.08
  110.0472 C2H9ClN3+ 2 110.048 -6.9
  132.0326 C4H7ClN3+ 2 132.0323 2.53
  134.0294 C4H7[37]ClN3+ 1 134.0299 -3.72
  138.0777 C5H8N5+ 2 138.0774 1.8
  146.0229 C3H5ClN5+ 1 146.0228 0.42
  148.0198 C3H5[37]ClN5+ 1 148.0204 -4.24
  174.0543 C5H9ClN5+ 1 174.0541 1.44
  175.0568 C4[13]CH9ClN5+ 1 175.058 -7.12
  176.0514 C5H9[37]ClN5+ 1 176.0517 -1.45
  230.1176 C9H17ClN5+ 1 230.1167 3.93
  231.1198 C8[13]CH17ClN5+ 1 231.1206 -3.34
  232.1147 C9H17[37]ClN5+ 1 232.1143 1.52
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  57.0693 18656 20
  68.0238 39804 44
  71.0599 29408 33
  79.0055 100688 113
  81.0025 22620 25
  96.0558 112108 125
  104.0019 29512 33
  105.9991 8276 9
  110.0472 6280 7
  132.0326 66092 74
  134.0294 19916 22
  138.0777 29044 32
  146.0229 63912 71
  148.0198 14828 16
  174.0543 888980 999
  175.0568 65360 73
  176.0514 301468 338
  230.1176 112884 126
  231.1198 13056 14
  232.1147 33360 37
//