ACCESSION: MSBNK-Eawag-EA013311
RECORD_TITLE: Prometryn; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [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 15000
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$SPLASH: splash10-0a4i-1930000000-2c430d05bc619e74dc7e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0243 C2H2N3+ 1 68.0243 0.1
  74.0059 C2H4NS+ 1 74.0059 0.05
  85.0509 C2H5N4+ 1 85.0509 -0.03
  85.076 C4H9N2+ 1 85.076 0.3
  91.0325 C2H7N2S+ 1 91.0324 0.16
  110.0461 C3H4N5+ 1 110.0461 -0.1
  110.0713 C5H8N3+ 1 110.0713 0.06
  116.0277 C3H6N3S+ 1 116.0277 0.22
  127.0978 C5H11N4+ 1 127.0978 0.14
  128.0568 C3H6N5O+ 1 128.0567 1.28
  152.0931 C6H10N5+ 1 152.0931 0.19
  152.1182 C8H14N3+ 1 152.1182 0.04
  158.0496 C4H8N5S+ 1 158.0495 0.62
  200.0965 C7H14N5S+ 1 200.0964 0.24
  242.1434 C10H20N5S+ 1 242.1434 0.03
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  68.0243 1199248.2 126
  74.0059 107049.7 11
  85.0509 333527.5 35
  85.076 26569.9 2
  91.0325 214682.9 22
  110.0461 202580 21
  110.0713 150754.9 15
  116.0277 985606 103
  127.0978 31642.8 3
  128.0568 17105.4 1
  152.0931 122513.5 12
  152.1182 47414 4
  158.0496 9489564.8 999
  200.0965 3489639.9 367
  242.1434 1071635.8 112
//