ACCESSION: MSBNK-Athens_Univ-AU208106
RECORD_TITLE: Terbutylazine-2-hydroxy; LC-ESI-QTOF; MS2; CE: Ramp 18.4-27.7 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 2081

CH$NAME: Terbutylazine-2-hydroxy
CH$NAME: CID 5151089
CH$NAME: 2-(tert-butylamino)-6-(ethylamino)-1H-1,3,5-triazin-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₇N₅O
CH$EXACT_MASS: 211.1433102
CH$SMILES: CCNC1=NC(=O)N=C(NC(C)(C)C)N1
CH$IUPAC: InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15)
CH$LINK: CAS 66753-07-9
CH$LINK: CHEBI 83471
CH$LINK: INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4324299
CH$LINK: COMPTOX DTXSID20216888
CH$LINK: PUBCHEM CID:135495928

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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 18.4-27.7 eV
AC$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 5.721 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$FOCUSED_ION: BASE_PEAK 212.1511
MS$FOCUSED_ION: PRECURSOR_M/Z 212.1506
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$SPLASH: splash10-0a4i-3910000000-74f835f4b2917c6508e8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0693 C4H9+ 1 57.0699 -9.28
  69.0078 C2HN2O+ 1 69.0083 -7.29
  71.0598 C3H7N2+ 1 71.0604 -7.83
  85.0507 C2H5N4+ 2 85.0509 -2.61
  86.0348 C2H4N3O+ 1 86.0349 -0.76
  87.0381 C[13]CH4N3O+ 1 87.0388 -7.52
  97.0401 C4H5N2O+ 2 97.0396 4.27
  113.0837 C6H11NO+ 2 113.0835 1.3
  114.0677 C4H8N3O+ 1 114.0662 13.09
  128.0569 C3H6N5O+ 1 128.0567 1.49
  156.0883 C5H10N5O+ 1 156.088 2.24
  157.0905 C4[13]CH10N5O+ 1 157.0919 -8.66
  212.1511 C9H18N5O+ 1 212.1506 2.52
  213.1542 C8[13]CH18N5O+ 1 213.1545 -1.2
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  57.0693 47492 59
  69.0078 61476 76
  71.0598 20284 25
  85.0507 4348 5
  86.0348 206264 258
  87.0381 4256 5
  97.0401 56104 70
  113.0837 4072 5
  114.0677 80648 100
  128.0569 14432 18
  156.0883 797860 999
  157.0905 65164 81
  212.1511 108000 135
  213.1542 10212 12
//