ACCESSION: MSBNK-Athens_Univ-AU261302
RECORD_TITLE: Ametryn; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 9.162 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$FOCUSED_ION: BASE_PEAK 228.1292
MS$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$SPLASH: splash10-002r-0960000000-3d9eb869f3fb6fffb272
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.0273 C3H6N3S+ 1 116.0277 -3.53
  138.0768 C5H8N5+ 1 138.0774 -4.29
  138.1021 C7H12N3+ 1 138.1026 -3.58
  144.0585 C5H10N3S+ 2 144.059 -3.59
  158.0486 C4H8N5S+ 2 158.0495 -5.6
  158.0739 C6H12N3S+ 2 158.0746 -4.91
  180.1236 C8H14N5+ 2 180.1244 -4.01
  186.0812 C6H12N5S+ 2 186.0808 1.96
  187.0826 C9H9N5+ 1 187.0852 -13.97
  188.0764 C6H12N5[34]S+ 1 188.0771 -4.14
  228.1286 C9H18N5S+ 1 228.1277 3.81
  230.1239 C9H18N5[34]S+ 1 230.1241 -0.65
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  116.0273 36912 14
  138.0768 116232 46
  138.1021 92132 36
  144.0585 109560 43
  158.0486 106180 42
  158.0739 19096 7
  180.1236 38748 15
  186.0812 2515232 999
  187.0826 332964 132
  188.0764 156700 62
  228.1286 2512736 998
  230.1239 165272 65
//