ACCESSION: MSBNK-Athens_Univ-AU264406
RECORD_TITLE: Terbutylazine-desethyl-2-hydroxy; LC-ESI-QTOF; MS2; CE: Ramp 17.4-26.1 eV; R=35000; [M+H]+
DATE: 2019.05.30
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 2644

CH$NAME: Terbutylazine-desethyl-2-hydroxy
CH$NAME: CID 6455361
CH$NAME: 2-amino-6-(tert-butylamino)-1H-1,3,5-triazin-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₁₃N₅O
CH$EXACT_MASS: 183.1120100
CH$SMILES: CC(C)(C)NC1=NC(N)=NC(O)=N1
CH$IUPAC: InChI=1S/C7H13N5O/c1-7(2,3)12-5-9-4(8)10-6(13)11-5/h1-3H3,(H4,8,9,10,11,12,13)
CH$LINK: CAS 66753-06-8
CH$LINK: CHEBI 83477
CH$LINK: INCHIKEY NUISVCFZNCYUIM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4957628
CH$LINK: COMPTOX DTXSID60216887
CH$LINK: PUBCHEM CID:135612794

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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 17.4-26.1 eV
AC$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 3.791 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$FOCUSED_ION: BASE_PEAK 184.1185
MS$FOCUSED_ION: PRECURSOR_M/Z 184.1193
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$SPLASH: splash10-004i-2900000000-1aa75a141358d9a9b488
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0692 C4H9+ 1 57.0699 -11.08
  69.008 C2HN2O+ 1 69.0083 -4.62
  85.0509 C2H5N4+ 2 85.0509 0.21
  86.035 C2H4N3O+ 1 86.0349 1.3
  128.056 C3H6N5O+ 1 128.0567 -5.14
  129.0586 C2[13]CH6N5O+ 1 129.0606 -15.68
  184.1187 C7H14N5O+ 1 184.1193 -3.35
  185.1207 C6[13]CH14N5O+ 1 185.1232 -13.53
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  57.0692 21064 93
  69.008 3756 16
  85.0509 4200 18
  86.035 55956 247
  128.056 225844 999
  129.0586 10696 47
  184.1187 21460 94
  185.1207 1216 5
//