MassBank Record: UF402103



 Simetryn; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF402103
RECORD_TITLE: Simetryn; LC-ESI-ITFT; MS2; CE: 35; 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 35 (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: splash10-03di-0490000000-27fbfda2a66f85f32822 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 68.0242 C2H2N3+ 1 68.0243 -1.24 71.0602 C3H7N2+ 1 71.0604 -2.33 74.0058 C2H4NS+ 1 74.0059 -0.89 96.0556 C4H6N3+ 1 96.0556 -0.45 102.0372 C4H8NS+ 1 102.0372 0 116.0275 C3H6N3S+ 1 116.0277 -2.01 124.0869 C6H10N3+ 1 124.0869 -0.37 144.059 C5H10N3S+ 1 144.059 -0.15 158.0498 C4H8N5S+ 1 158.0495 1.69 159.0703 C5H11N4S+ 1 159.0699 2.29 166.1087 C7H12N5+ 1 166.1087 -0.21 168.1244 C7H14N5+ 1 168.1244 0.19 186.0807 C6H12N5S+ 1 186.0808 -0.4 199.0887 C7H13N5S+ 1 199.0886 0.52 214.1119 C8H16N5S+ 1 214.1121 -0.69 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 68.0242 106379.1 9 71.0602 35199.2 3 74.0058 19211.8 1 96.0556 369569.2 31 102.0372 50878 4 116.0275 42179.6 3 124.0869 3125510.5 268 144.059 821573.5 70 158.0498 22373.8 1 159.0703 16479 1 166.1087 843631.7 72 168.1244 18618.8 1 186.0807 1423669.9 122 199.0887 20255.1 1 214.1119 11616047 999 //