ACCESSION: MSBNK-Eawag-EA013313
RECORD_TITLE: Prometryn; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-066r-8900000000-c37fb2f1a5da9e88b675
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0244 C2H2N3+ 1 68.0243 0.68
  74.0059 C2H4NS+ 1 74.0059 0.59
  85.0509 C2H5N4+ 1 85.0509 0.79
  91.0325 C2H7N2S+ 1 91.0324 0.49
  110.0462 C3H4N5+ 1 110.0461 0.35
  112.0618 C3H6N5+ 1 112.0618 0.16
  116.0278 C3H6N3S+ 1 116.0277 0.56
  127.0979 C5H11N4+ 1 127.0978 0.53
  128.0568 C3H6N5O+ 1 128.0567 0.65
  143.0261 C3H5N5S+ 1 143.026 0.72
  158.0496 C4H8N5S+ 1 158.0495 0.74
  184.0654 C6H10N5S+ 1 184.0651 1.34
  200.0971 C7H14N5S+ 1 200.0964 3.53
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  68.0244 1889754.5 873
  74.0059 483203 223
  85.0509 989484.2 457
  91.0325 262415.2 121
  110.0462 381075.3 176
  112.0618 15535.4 7
  116.0278 1116806.6 516
  127.0979 9593.3 4
  128.0568 19186.3 8
  143.0261 32024.8 14
  158.0496 2161225.4 999
  184.0654 11659.5 5
  200.0971 22292.6 10
//