ACCESSION: MSBNK-Athens_Univ-AU286303
RECORD_TITLE: Terbutryn; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.05.31
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 2863

CH$NAME: Terbutryn
CH$NAME: 2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₉N₅S
CH$EXACT_MASS: 241.1361166
CH$SMILES: CCNC1=NC(NC(C)(C)C)=NC(SC)=N1
CH$IUPAC: InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)
CH$LINK: CAS 886-50-0
CH$LINK: CHEBI 44156
CH$LINK: KEGG C18811
CH$LINK: PUBCHEM CID:13450
CH$LINK: INCHIKEY IROINLKCQGIITA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 12874
CH$LINK: COMPTOX DTXSID3024318

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 10.269 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$FOCUSED_ION: BASE_PEAK 242.1433
MS$FOCUSED_ION: PRECURSOR_M/Z 242.1434
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$SPLASH: splash10-000i-0900000000-66426bf0de25792a94b7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.0269 C3H6N3S+ 2 116.0277 -6.82
  138.0764 C5H8N5+ 1 138.0774 -7.53
  144.0577 C5H10N3S+ 2 144.059 -9.21
  158.0484 C4H8N5S+ 2 158.0495 -7.13
  186.0801 C6H12N5S+ 2 186.0808 -3.6
  187.0819 C5[13]CH12N5S+ 1 187.0847 -14.91
  188.0756 C6H12N5[34]S+ 1 188.0771 -8.33
  242.1425 C10H20N5S+ 1 242.1434 -3.89
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  116.0269 31892 12
  138.0764 200080 81
  144.0577 150996 61
  158.0484 188304 76
  186.0801 2459540 999
  187.0819 159752 64
  188.0756 86464 35
  242.1425 17640 7
//