ACCESSION: MSBNK-Eawag-EA013305
RECORD_TITLE: Prometryn; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 133

CH$NAME: Prometryn
CH$NAME: 6-(methylthio)-N2,N4-di(propan-2-yl)-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₉N₅S
CH$EXACT_MASS: 241.1356
CH$SMILES: c1(nc(NC(C)C)nc(n1)SC)NC(C)C
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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 242.1438
MS$FOCUSED_ION: PRECURSOR_M/Z 242.1434
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-0a4i-1930000000-84f7adba7aeab867bc93
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0243 C2H2N3+ 1 68.0243 0.1
  74.0058 C2H4NS+ 1 74.0059 -0.76
  85.0509 C2H5N4+ 1 85.0509 0.79
  85.076 C4H9N2+ 1 85.076 -0.64
  91.0324 C2H7N2S+ 1 91.0324 0.05
  110.0461 C3H4N5+ 1 110.0461 0.08
  110.0713 C5H8N3+ 1 110.0713 0.33
  116.0277 C3H6N3S+ 1 116.0277 0.48
  127.0979 C5H11N4+ 1 127.0978 0.69
  143.0264 C3H5N5S+ 1 143.026 2.46
  152.0931 C6H10N5+ 1 152.0931 -0.08
  152.1185 C8H14N3+ 1 152.1182 1.95
  158.0497 C4H8N5S+ 1 158.0495 1.06
  200.0965 C7H14N5S+ 1 200.0964 0.34
  242.143 C10H20N5S+ 1 242.1434 -1.46
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  68.0243 1613206.5 127
  74.0058 139661.4 11
  85.0509 542388.6 42
  85.076 31705.8 2
  91.0324 322727.7 25
  110.0461 311472 24
  110.0713 180789.4 14
  116.0277 1313520.8 104
  127.0979 49486.6 3
  143.0264 29112.4 2
  152.0931 175886.9 13
  152.1185 76022.3 6
  158.0497 12609063.3 999
  200.0965 4925258.3 390
  242.143 1321930.3 104
//