ACCESSION: MSBNK-Eawag-EA030612
RECORD_TITLE: Terbutryn; LC-ESI-ITFT; MS2; CE: 75%; 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 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 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$SPLASH: splash10-00ku-7900000000-1fb53dbe42450c42aa9e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 -0.29
  68.0243 C2H2N3+ 1 68.0243 0.39
  71.0604 C3H7N2+ 1 71.0604 0.5
  74.0059 C2H4NS+ 1 74.0059 0.32
  85.0509 C2H5N4+ 1 85.0509 0.32
  91.0325 C2H7N2S+ 1 91.0324 0.49
  96.0557 C4H6N3+ 1 96.0556 0.48
  102.0372 C4H8NS+ 1 102.0372 0.33
  110.0461 C3H4N5+ 1 110.0461 -0.2
  113.0822 C4H9N4+ 1 113.0822 0.24
  116.0277 C3H6N3S+ 1 116.0277 0.3
  138.0774 C5H8N5+ 1 138.0774 0.21
  140.0929 C5H10N5+ 1 140.0931 -1.37
  144.059 C5H10N3S+ 1 144.059 0.24
  158.0495 C4H8N5S+ 1 158.0495 0.3
  170.0497 C5H8N5S+ 1 170.0495 0.93
  171.0575 C5H9N5S+ 1 171.0573 1.12
  186.0809 C6H12N5S+ 1 186.0808 0.74
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  57.0699 29418.9 8
  68.0243 1395518.6 412
  71.0604 825306.9 243
  74.0059 388834.5 114
  85.0509 338045.3 99
  91.0325 1581000.3 467
  96.0557 1212631.5 358
  102.0372 55817.3 16
  110.0461 163971.3 48
  113.0822 293715.1 86
  116.0277 881343 260
  138.0774 859762 254
  140.0929 21590.8 6
  144.059 748087.7 221
  158.0495 667359.6 197
  170.0497 14416.5 4
  171.0575 27001.9 7
  186.0809 3379372.6 999
//