MassBank Record: SM879401



 Terbutryn; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM879401
RECORD_TITLE: Terbutryn; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8794

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$EXACT_MASS: 241.13612 CH$SMILES: CCNC1=NC(NC(C)(C)C)=NC(SC)=N1 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: KEGG C18811 CH$LINK: PUBCHEM CID:13450 CH$LINK: INCHIKEY IROINLKCQGIITA-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 12874
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 9.956 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 242.143 MS$FOCUSED_ION: PRECURSOR_M/Z 242.1434 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-000l-1950000000-79a18a1b53b3f83c8325 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0701 C4H9+ 1 57.0699 3.08 68.0244 C2H2N3+ 1 68.0243 1.13 71.0604 C3H7N2+ 1 71.0604 0.84 74.0059 C2H4NS+ 1 74.0059 0.28 85.0509 C2H5N4+ 1 85.0509 0.53 91.0324 C2H7N2S+ 1 91.0324 -0.02 96.0556 C4H6N3+ 1 96.0556 -0.04 102.0372 C4H8NS+ 1 102.0372 0.09 110.0462 C3H4N5+ 1 110.0461 0.47 113.0822 C4H9N4+ 1 113.0822 -0.02 116.0277 C3H6N3S+ 1 116.0277 0.02 138.0774 C5H8N5+ 1 138.0774 -0.14 144.059 C5H10N3S+ 1 144.059 -0.14 158.0495 C4H8N5S+ 1 158.0495 0.24 171.0572 C5H9N5S+ 1 171.0573 -0.67 186.0808 C6H12N5S+ 1 186.0808 0.16 242.1434 C10H20N5S+ 1 242.1434 -0.15 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 57.0701 4170809.5 5 68.0244 9523963 12 71.0604 33854196 45 74.0059 5903628.5 7 85.0509 4695325.5 6 91.0324 71923960 96 96.0556 34648244 46 102.0372 4054462.5 5 110.0462 3260140 4 113.0822 8580890 11 116.0277 15780197 21 138.0774 28140080 37 144.059 17759766 23 158.0495 29634770 39 171.0572 1781278.1 2 186.0808 743491776 999 242.1434 496634112 667 //