MassBank Record: UF402101



 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: UF402101
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
PUBLICATION: 
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$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$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-azl0000000-1b236ab723496e6fc215 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 71.0603 C3H7N2+ 1 71.0604 -0.83 74.0059 C2H4NS+ 1 74.0059 -0.38 91.0325 C2H7N2S+ 1 91.0324 1.04 96.0556 C4H6N3+ 1 96.0556 0.19 102.0372 C4H8NS+ 1 102.0372 0.37 110.0459 C3H4N5+ 1 110.0461 -2.34 113.0823 C4H9N4+ 1 113.0822 0.93 116.0278 C3H6N3S+ 1 116.0277 0.62 124.0869 C6H10N3+ 1 124.0869 0.18 138.0776 C5H8N5+ 1 138.0774 1 141.1136 C6H13N4+ 1 141.1135 0.74 144.0591 C5H10N3S+ 1 144.059 0.59 158.0496 C4H8N5S+ 1 158.0495 0.73 159.0701 C5H11N4S+ 1 159.0699 1.43 166.1089 C7H12N5+ 1 166.1087 0.89 168.1246 C7H14N5+ 1 168.1244 1.64 186.0809 C6H12N5S+ 1 186.0808 0.34 198.0802 C7H12N5S+ 1 198.0808 -2.93 199.089 C7H13N5S+ 1 199.0886 1.82 214.1122 C8H16N5S+ 1 214.1121 0.45 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 71.0603 211414.6 100 74.0059 60826 28 91.0325 21968.7 10 96.0556 746549.6 353 102.0372 41387.4 19 110.0459 2124 1 113.0823 28823.8 13 116.0278 226994.6 107 124.0869 1472533.4 696 138.0776 32380.6 15 141.1136 24242 11 144.0591 918673.4 434 158.0496 12447 5 159.0701 3352.3 1 166.1089 432099.3 204 168.1246 5086.1 2 186.0809 234836.8 111 198.0802 2893.9 1 199.089 9918.8 4 214.1122 2111805.8 999 //