ACCESSION: MSBNK-UFZ-UF404801
RECORD_TITLE: Ametryn; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4048

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$EXACT_MASS: 227.1205
CH$SMILES: CCNC1=NC(NC(C)C)=NC(SC)=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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 21.743 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 224.0915
MS$FOCUSED_ION: PRECURSOR_M/Z 228.1277
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1

PK$SPLASH: splash10-000i-1910000000-455aafa138275cd2857b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0603 C3H7N2+ 1 71.0604 -0.94
  74.0059 C2H4NS+ 1 74.0059 -0.38
  85.0509 C2H5N4+ 1 85.0509 0.2
  91.0325 C2H7N2S+ 1 91.0324 0.2
  96.0556 C4H6N3+ 1 96.0556 -0.13
  102.0372 C4H8NS+ 1 102.0372 0.23
  110.0462 C3H4N5+ 1 110.0461 0.57
  113.0822 C4H9N4+ 1 113.0822 0.39
  116.0277 C3H6N3S+ 1 116.0277 0.16
  138.0775 C5H8N5+ 1 138.0774 0.44
  138.1027 C7H12N3+ 1 138.1026 0.84
  144.059 C5H10N3S+ 1 144.059 0.38
  158.0496 C4H8N5S+ 1 158.0495 0.44
  171.0572 C5H9N5S+ 1 171.0573 -0.97
  180.1245 C8H14N5+ 1 180.1244 0.77
  184.0657 C6H10N5S+ 1 184.0651 3.13
  186.0807 C6H12N5S+ 1 186.0808 -0.24
  200.0961 C7H14N5S+ 1 200.0964 -1.95
  228.1278 C9H18N5S+ 1 228.1277 0.34
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  71.0603 52202.6 28
  74.0059 21610.4 11
  85.0509 10935 5
  91.0325 185569.4 101
  96.0556 274788.6 149
  102.0372 10142.7 5
  110.0462 5146.1 2
  113.0822 45341.9 24
  116.0277 175797 95
  138.0775 139198.9 75
  138.1027 27921 15
  144.059 144885.4 78
  158.0496 111594.8 60
  171.0572 4150.5 2
  180.1245 17799.9 9
  184.0657 2871.7 1
  186.0807 1834362.1 999
  200.0961 4043.3 2
  228.1278 553604.1 301
//