ACCESSION: MSBNK-CASMI_2016-SM840401
RECORD_TITLE: Simetryn; 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 8404
CH$NAME: Simetryn
CH$NAME: 2-N,4-N-diethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H15N5S
CH$EXACT_MASS: 213.10482
CH$SMILES: CCNc1nc(NCC)nc(SC)n1
CH$IUPAC: InChI=1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)
CH$LINK: CAS
1014-70-6
CH$LINK: CHEBI
34976
CH$LINK: KEGG
C14457
CH$LINK: PUBCHEM
CID:13905
CH$LINK: INCHIKEY
MGLWZSOBALDPEK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
13303
CH$LINK: COMPTOX
DTXSID8037596
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 7.572 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 214.1118
MS$FOCUSED_ION: PRECURSOR_M/Z 214.1121
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$SPLASH: splash10-03di-1390000000-f8495226629c4fde747b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.0244 C2H2N3+ 1 68.0243 0.79
71.0604 C3H7N2+ 1 71.0604 0.62
74.0059 C2H4NS+ 1 74.0059 0.08
91.0324 C2H7N2S+ 1 91.0324 -0.6
96.0556 C4H6N3+ 1 96.0556 -0.28
102.0372 C4H8NS+ 1 102.0372 -0.14
113.0823 C4H9N4+ 1 113.0822 0.72
116.0277 C3H6N3S+ 1 116.0277 -0.17
119.0637 C4H11N2S+ 1 119.0637 -0.69
124.0869 C6H10N3+ 1 124.0869 -0.17
138.0774 C5H8N5+ 1 138.0774 -0.14
141.1133 C6H13N4+ 1 141.1135 -1.57
144.0589 C5H10N3S+ 1 144.059 -0.36
158.0492 C4H8N5S+ 1 158.0495 -1.59
166.1087 C7H12N5+ 1 166.1087 -0.06
186.0808 C6H12N5S+ 1 186.0808 -0.17
199.0883 C7H13N5S+ 1 199.0886 -1.6
214.112 C8H16N5S+ 1 214.1121 -0.52
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
68.0244 17680488 30
71.0604 35119264 61
74.0059 3905384.8 6
91.0324 1967727.6 3
96.0556 56251868 97
102.0372 4156954.5 7
113.0823 1339369.6 2
116.0277 15449974 26
119.0637 647689.1 1
124.0869 112104048 195
138.0774 2086995.5 3
141.1133 848580.1 1
144.0589 45411664 79
158.0492 926747.1 1
166.1087 22307704 38
186.0808 14415960 25
199.0883 1238976.4 2
214.112 573988288 999
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