MassBank Record: UF402104



 Simetryn; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF402104
RECORD_TITLE: Simetryn; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4021

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$EXACT_MASS: 213.1048 CH$SMILES: CCNC1=NC(SC)=NC(NCC)=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: 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 20.093 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.1327 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$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-00di-0900000000-7821902a98322c9c89c8 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 68.0242 C2H2N3+ 1 68.0243 -2.02 71.0602 C3H7N2+ 1 71.0604 -2.44 74.0059 C2H4NS+ 1 74.0059 0.03 96.0555 C4H6N3+ 1 96.0556 -1 102.037 C4H8NS+ 1 102.0372 -1.72 116.0275 C3H6N3S+ 1 116.0277 -1.75 124.0868 C6H10N3+ 1 124.0869 -0.99 141.1132 C6H13N4+ 1 141.1135 -1.75 144.0589 C5H10N3S+ 1 144.059 -0.89 158.049 C4H8N5S+ 1 158.0495 -2.85 159.07 C5H11N4S+ 1 159.0699 0.85 166.1086 C7H12N5+ 1 166.1087 -0.58 168.1247 C7H14N5+ 1 168.1244 2.18 186.0806 C6H12N5S+ 1 186.0808 -0.98 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 68.0242 235323.8 30 71.0602 94600.3 12 74.0059 39633.4 5 96.0555 867801.4 113 102.037 110460.2 14 116.0275 117591 15 124.0868 7669644.5 999 141.1132 24729.2 3 144.0589 2068681.8 269 158.049 26713.6 3 159.07 42881.9 5 166.1086 2114125.8 275 168.1247 36696.3 4 186.0806 3469957.5 451 //