MassBank Record: SM840401



 Simetryn; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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$LINK: CHEMSPIDER 13303
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.572 min AC$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 //