ACCESSION: MSBNK-UFZ-UF403702
RECORD_TITLE: Prometryn; LC-ESI-ITFT; MS2; CE: 80; 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 4037

CH$NAME: Prometryn
CH$NAME: 6-Methylsulfanyl-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₉N₅S
CH$EXACT_MASS: 241.1361
CH$SMILES: CSC1=NC(NC(C)C)=NC(NC(C)C)=N1
CH$IUPAC: InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)
CH$LINK: CAS 7287-19-6
CH$LINK: CHEBI 26276
CH$LINK: KEGG C18542
CH$LINK: PUBCHEM CID:4929
CH$LINK: INCHIKEY AAEVYOVXGOFMJO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4760
CH$LINK: COMPTOX DTXSID4024272

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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal)
AC$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 23.242 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 242.1429
MS$FOCUSED_ION: PRECURSOR_M/Z 242.1434
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$SPLASH: splash10-0a4i-2900000000-c4e1140494dd8aa90fa2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  74.0058 C2H4NS+ 1 74.0059 -1.72
  85.0508 C2H5N4+ 1 85.0509 -1.32
  91.0324 C2H7N2S+ 1 91.0324 -0.63
  110.046 C3H4N5+ 1 110.0461 -1.16
  116.0275 C3H6N3S+ 1 116.0277 -1.29
  127.0981 C5H11N4+ 1 127.0978 2.05
  152.0931 C6H10N5+ 1 152.0931 0.51
  158.0494 C4H8N5S+ 1 158.0495 -0.53
  200.0964 C7H14N5S+ 1 200.0964 -0.42
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  74.0058 615376.9 70
  85.0508 1907012.1 218
  91.0324 675502.8 77
  110.046 983578.2 112
  116.0275 2866085 328
  127.0981 47280.1 5
  152.0931 51531.4 5
  158.0494 8718668 999
  200.0964 467113.6 53
//