ACCESSION: MSBNK-Eawag-EA030607
RECORD_TITLE: Terbutryn; LC-ESI-ITFT; MS2; CE: 90%; 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 306

CH$NAME: Terbutryn
CH$NAME: 2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-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(n1)SC)NCC)NC(C)(C)C
CH$IUPAC: InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)
CH$LINK: CAS 886-50-0
CH$LINK: CHEBI 44156
CH$LINK: PUBCHEM CID:13450
CH$LINK: INCHIKEY IROINLKCQGIITA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 12874
CH$LINK: COMPTOX DTXSID3024318

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 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$SPLASH: splash10-01b9-9400000000-503114d691a60796fbf3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.07 C4H9+ 1 57.0699 2.69
  68.0244 C2H2N3+ 1 68.0243 0.98
  71.0605 C3H7N2+ 1 71.0604 1.06
  74.0059 C2H4NS+ 1 74.0059 0.59
  85.051 C2H5N4+ 1 85.0509 0.91
  91.0325 C2H7N2S+ 1 91.0324 0.71
  96.0557 C4H6N3+ 1 96.0556 0.69
  102.0373 C4H8NS+ 1 102.0372 0.91
  110.0462 C3H4N5+ 1 110.0461 0.8
  113.0823 C4H9N4+ 1 113.0822 1.3
  116.0278 C3H6N3S+ 1 116.0277 0.82
  138.0775 C5H8N5+ 1 138.0774 0.71
  144.0591 C5H10N3S+ 1 144.059 0.94
  158.0497 C4H8N5S+ 1 158.0495 1.25
  186.0819 C8H14N2OS+ 1 186.0821 -1.37
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  57.07 59500.1 19
  68.0244 3094315.8 999
  71.0605 1308207.2 422
  74.0059 884951.5 285
  85.051 486087.9 156
  91.0325 1441794.3 465
  96.0557 1503382.5 485
  102.0373 51492.6 16
  110.0462 297481.6 96
  113.0823 235467.3 76
  116.0278 1272878.5 410
  138.0775 513208.3 165
  144.0591 493367 159
  158.0497 387938.5 125
  186.0819 946719.6 305
//