ACCESSION: MSBNK-Athens_Univ-AU286305
RECORD_TITLE: Terbutryn; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 10.243 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$FOCUSED_ION: BASE_PEAK 242.144
MS$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$SPLASH: splash10-052r-0900000000-ab040ece5622f6896ff0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  110.0461 C3H4N5+ 1 110.0461 -0.12
  113.0815 C4H9N4+ 1 113.0822 -5.95
  116.0272 C3H6N3S+ 1 116.0277 -3.96
  117.0299 C6H3N3+ 1 117.0321 -19.45
  125.0685 C4H7N5+ 1 125.0696 -8.52
  127.0062 C3H3N4S+ 1 127.0073 -8.68
  128.0136 C3H4N4S+ 2 128.0151 -11.48
  131.0356 C6H3N4+ 2 131.0352 3.17
  138.0765 C5H8N5+ 1 138.0774 -6.82
  139.0788 C4[13]CH8N5+ 1 139.0813 -17.97
  140.0928 C5H10N5+ 1 140.0931 -1.84
  143.0248 C3H5N5S+ 2 143.026 -8.2
  144.0578 C5H10N3S+ 2 144.059 -8.22
  145.0621 C4[13]CH10N3S+ 1 145.0629 -5.67
  146.054 C5H10N3[34]S+ 1 146.0553 -9.34
  156.0328 C4H6N5S+ 2 156.0338 -6.95
  158.0483 C7H4N5+ 2 158.0461 13.88
  159.0504 C6[13]CH4N5+ 1 159.05 2.62
  159.0678 C8H7N4+ 2 159.0665 8.2
  170.0496 C5H8N5S+ 2 170.0495 0.87
  171.0557 C5H9N5S+ 2 171.0573 -9.7
  184.0648 C6H10N5S+ 2 184.0651 -1.9
  186.08 C9H8N5+ 2 186.0774 13.94
  187.0827 C8[13]CH8N5+ 1 187.0813 7.52
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  110.0461 324 17
  113.0815 460 25
  116.0272 13068 713
  117.0299 1184 64
  125.0685 528 28
  127.0062 356 19
  128.0136 368 20
  131.0356 464 25
  138.0765 18296 999
  139.0788 1144 62
  140.0928 676 36
  143.0248 1720 93
  144.0578 12376 675
  145.0621 1144 62
  146.054 852 46
  156.0328 988 53
  158.0483 16576 905
  159.0504 1220 66
  159.0678 416 22
  170.0496 1464 79
  171.0557 1240 67
  184.0648 672 36
  186.08 14492 791
  187.0827 1640 89
//