ACCESSION: MSBNK-CASMI_2016-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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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$LINK: CHEMSPIDER
12874
CH$LINK: COMPTOX
DTXSID3024318
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$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
//
