ACCESSION: MSBNK-Eawag-EQ303402
RECORD_TITLE: Ametryn; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3034

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$EXACT_MASS: 227.12047
CH$SMILES: S(c1nc(nc(n1)NC(C)C)NCC)C
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$LINK: PUBCHEM CID:13263
CH$LINK: INCHIKEY RQVYBGPQFYCBGX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 12705
CH$LINK: COMPTOX DTXSID1023869

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 7.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 228.128
MS$FOCUSED_ION: PRECURSOR_M/Z 228.1277
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 1.9.6

PK$SPLASH: splash10-004i-0390000000-258085d36a530be923c6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0242 C2H2N3+ 1 68.0243 -1.37
  71.0601 C3H7N2+ 1 71.0604 -3.72
  91.0325 C2H7N2S+ 1 91.0324 0.16
  96.0556 C4H6N3+ 1 96.0556 -0.66
  116.0276 C3H6N3S+ 1 116.0277 -0.99
  138.0775 C5H8N5+ 1 138.0774 0.57
  138.1026 C7H12N3+ 1 138.1026 0.48
  144.059 C5H10N3S+ 1 144.059 0.24
  158.0496 C4H8N5S+ 1 158.0495 0.36
  180.1247 C8H14N5+ 1 180.1244 1.99
  186.0808 C6H12N5S+ 1 186.0808 0.31
  213.1038 C8H15N5S+ 1 213.1043 -2.1
  228.1279 C9H18N5S+ 1 228.1277 0.51
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  68.0242 3395784.2 3
  71.0601 3258967 3
  91.0325 5177599.8 5
  96.0556 11719571.4 12
  116.0276 3894483.5 4
  138.0775 3521833.4 3
  138.1026 10180833.2 11
  144.059 4284170.7 4
  158.0496 4046664.2 4
  180.1247 2272860.3 2
  186.0808 312716067 345
  213.1038 1520437 1
  228.1279 905506913 999
//