ACCESSION: MSBNK-Athens_Univ-AU286304
RECORD_TITLE: Terbutryn; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 10.293 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$SPLASH: splash10-000i-0900000000-98d60ee4f35cf65420f7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  113.0819 C4H9N4+ 1 113.0822 -2.64
  116.0269 C3H6N3S+ 2 116.0277 -7.18
  118.0225 C3H6N3[34]S+ 1 118.024 -13.18
  138.0762 C5H8N5+ 1 138.0774 -8.92
  139.0787 C4[13]CH8N5+ 1 139.0813 -18.71
  140.0909 C5H10N5+ 1 140.0931 -15.67
  143.0248 C3H5N5S+ 2 143.026 -8.36
  144.0578 C5H10N3S+ 2 144.059 -8.33
  145.0601 C4[13]CH10N3S+ 1 145.0629 -19.42
  146.0541 C5H10N3[34]S+ 1 146.0553 -8.46
  158.0481 C4H8N5S+ 2 158.0495 -9.02
  159.0503 C3[13]CH8N5S+ 1 159.0534 -19.64
  160.0439 C4H8N5[34]S+ 1 160.0458 -11.8
  169.0538 C6H9N4S+ 2 169.0542 -2.66
  170.0483 C5H8N5S+ 2 170.0495 -7.17
  171.0559 C5H9N5S+ 2 171.0573 -8.01
  184.0647 C6H10N5S+ 2 184.0651 -2.35
  186.0797 C6H12N5S+ 2 186.0808 -5.79
  187.0813 C5[13]CH12N5S+ 1 187.0847 -18.13
  188.0753 C6H12N5[34]S+ 1 188.0771 -9.65
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  113.0819 1224 6
  116.0269 19844 103
  118.0225 1048 5
  138.0762 66292 344
  139.0787 3304 17
  140.0909 1600 8
  143.0248 2096 10
  144.0578 48380 251
  145.0601 3460 17
  146.0541 1804 9
  158.0481 53068 275
  159.0503 3152 16
  160.0439 2708 14
  169.0538 1644 8
  170.0483 1192 6
  171.0559 2484 12
  184.0647 1976 10
  186.0797 192276 999
  187.0813 13304 69
  188.0753 7216 37
//