ACCESSION: MSBNK-UFZ-UF404803
RECORD_TITLE: Ametryn; LC-ESI-ITFT; MS2; CE: 35; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$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$SPLASH: splash10-002r-0970000000-8e8d3d0718427c93c333
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0326 C2H7N2S+ 1 91.0324 1.55
  96.0556 C4H6N3+ 1 96.0556 -0.21
  138.0775 C5H8N5+ 1 138.0774 0.44
  138.1027 C7H12N3+ 1 138.1026 1.17
  144.0592 C5H10N3S+ 1 144.059 1.65
  158.0497 C4H8N5S+ 1 158.0495 1.02
  171.0567 C5H9N5S+ 1 171.0573 -3.56
  186.0807 C6H12N5S+ 1 186.0808 -0.32
  200.0966 C7H14N5S+ 1 200.0964 0.95
  228.1277 C9H18N5S+ 1 228.1277 -0.13
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  91.0326 21575.8 1
  96.0556 84060.5 6
  138.0775 28864 2
  138.1027 83561 6
  144.0592 18742.7 1
  158.0497 77391.6 6
  171.0567 18318.1 1
  186.0807 12740178 999
  200.0966 19042.5 1
  228.1277 10840418 850
//