ACCESSION: MSBNK-Athens_Univ-AU367604
RECORD_TITLE: Terbutylazine; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.12.09
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 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$SMILES: CCNC1=NC(NC(C)(C)C)=NC(Cl)=N1
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 9.3 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$FOCUSED_ION: BASE_PEAK 230.1165
MS$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$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-00ea-0900000000-755c4a1ce931582052d4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  132.0315 C4H7ClN3+ 2 132.0323 -5.87
  133.0334 C3[13]CH7ClN3+ 1 133.0344 -7.52
  134.0282 C4H7[37]ClN3+ 1 134.0294 -8.95
  138.0762 C5H8N5+ 2 138.0774 -8.54
  146.0219 C3H5ClN5+ 1 146.0228 -6.38
  147.0232 C2[13]CH5ClN5+ 1 147.0239 -4.76
  148.0185 C3H5[37]ClN5+ 1 148.0199 -9.46
  174.0533 C5H9ClN5+ 1 174.0541 -4.6
  175.0551 C4[13]CH9ClN5+ 1 175.0559 -4.57
  176.0499 C5H9[37]ClN5+ 1 176.0512 -7.38
  177.0526 C4[13]CH9[37]ClN5+ 1 177.053 -2.26
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  132.0315 8800 571
  133.0334 592 38
  134.0282 2592 168
  138.0762 4992 324
  146.0219 8276 537
  147.0232 412 27
  148.0185 3460 224
  174.0531 15404 999
  175.0551 932 60
  176.0499 3992 259
  177.0526 300 19
//