ACCESSION: MSBNK-Athens_Univ-AU261303
RECORD_TITLE: Ametryn; LC-ESI-QTOF; MS2; CE: 30 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 2613

CH$NAME: Ametryn
CH$NAME: 4-N-ethyl-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₇N₅S
CH$EXACT_MASS: 227.1204665
CH$SMILES: CCNC1=NC(SC)=NC(NC(C)C)=N1
CH$IUPAC: InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)
CH$LINK: CAS 834-12-8
CH$LINK: CHEBI 22472
CH$LINK: KEGG C18700
CH$LINK: PUBCHEM CID:13263
CH$LINK: INCHIKEY RQVYBGPQFYCBGX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 12705
CH$LINK: COMPTOX DTXSID1023869

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 9.161 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$FOCUSED_ION: BASE_PEAK 228.1289
MS$FOCUSED_ION: PRECURSOR_M/Z 228.1277
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$SPLASH: splash10-000i-0900000000-04393004e178f3706f11
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.0271 C3H6N3S+ 2 116.0277 -5.51
  138.0766 C5H8N5+ 1 138.0774 -6.08
  138.1019 C7H12N3+ 1 138.1026 -5.06
  139.079 C4[13]CH8N5+ 1 139.0813 -16.81
  144.0581 C8H6N3+ 2 144.0556 16.91
  145.0601 C7[13]CH6N3+ 1 145.0595 4.11
  158.0485 C7H4N5+ 2 158.0461 15.19
  159.0502 C6[13]CH4N5+ 1 159.05 1.38
  180.1232 C8H14N5+ 1 180.1244 -6.29
  186.0802 C6H12N5S+ 2 186.0808 -3.03
  187.0822 C5[13]CH12N5S+ 1 187.0847 -13.13
  188.0758 C6H12N5[34]S+ 1 188.0771 -7.29
  228.1273 C9H18N5S+ 1 228.1277 -2.04
  229.1291 C8[13]CH18N5S+ 1 229.1316 -11.29
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  116.0271 97612 39
  138.0766 320408 129
  138.1019 19056 7
  139.079 15240 6
  144.0581 272828 110
  145.0601 15764 6
  158.0485 284340 115
  159.0502 14260 5
  180.1232 16684 6
  186.0802 2464792 999
  187.0822 163268 66
  188.0758 81180 32
  228.1273 212980 86
  229.1291 27004 10
//