ACCESSION: MSBNK-Eawag-EA030606
RECORD_TITLE: Terbutryn; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-00ku-7900000000-37dcdbd2583a9a91a680
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0698 C4H9+ 1 57.0699 -1.17
  68.0243 C2H2N3+ 1 68.0243 0.1
  71.0604 C3H7N2+ 1 71.0604 0.36
  74.0059 C2H4NS+ 1 74.0059 0.18
  85.0509 C2H5N4+ 1 85.0509 0.09
  91.0325 C2H7N2S+ 1 91.0324 0.16
  96.0556 C4H6N3+ 1 96.0556 0.17
  102.0372 C4H8NS+ 1 102.0372 0.13
  110.0461 C3H4N5+ 1 110.0461 -0.29
  113.0822 C4H9N4+ 1 113.0822 0.33
  116.0277 C3H6N3S+ 1 116.0277 0.39
  138.0775 C5H8N5+ 1 138.0774 0.28
  144.059 C5H10N3S+ 1 144.059 0.31
  158.0496 C4H8N5S+ 1 158.0495 0.43
  171.0576 C5H9N5S+ 1 171.0573 1.88
  186.0811 C6H12N5S+ 1 186.0808 1.7
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  57.0698 67402.9 13
  68.0243 2168826.4 428
  71.0604 1289925.1 254
  74.0059 523777.4 103
  85.0509 467894.7 92
  91.0325 2354829.2 465
  96.0556 1724763.4 340
  102.0372 108546.3 21
  110.0461 246352.5 48
  113.0822 454283.2 89
  116.0277 1313321.8 259
  138.0775 1199561 237
  144.059 1090500.2 215
  158.0496 940818.3 185
  171.0576 36036.4 7
  186.0811 5055297.2 999
//