MassBank Record: UF402102



 Simetryn; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF402102
RECORD_TITLE: Simetryn; LC-ESI-ITFT; MS2; CE: 80; 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 80 (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-xz10000000-b6a99af479e900b75821 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 71.0602 C3H7N2+ 1 71.0604 -1.8 74.0058 C2H4NS+ 1 74.0059 -1.82 91.0324 C2H7N2S+ 1 91.0324 -0.8 96.0555 C4H6N3+ 1 96.0556 -0.92 102.0372 C4H8NS+ 1 102.0372 -0.3 110.0459 C3H4N5+ 1 110.0461 -1.65 113.0822 C4H9N4+ 1 113.0822 -0.08 116.0276 C3H6N3S+ 1 116.0277 -0.63 124.0868 C6H10N3+ 1 124.0869 -0.68 138.0774 C5H8N5+ 1 138.0774 -0.11 141.1136 C6H13N4+ 1 141.1135 1.06 144.0589 C5H10N3S+ 1 144.059 -0.57 158.0497 C4H8N5S+ 1 158.0495 1.02 166.1086 C7H12N5+ 1 166.1087 -0.58 186.0807 C6H12N5S+ 1 186.0808 -0.24 198.081 C7H12N5S+ 1 198.0808 0.85 214.1121 C8H16N5S+ 1 214.1121 -0.12 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 71.0602 605396.9 393 74.0058 328311.2 213 91.0324 48545.8 31 96.0555 1535255.8 999 102.0372 24516.3 15 110.0459 9256.8 6 113.0822 66868.1 43 116.0276 944770.9 614 124.0868 770347 501 138.0774 75124.8 48 141.1136 12215.7 7 144.0589 504940.4 328 158.0497 16279.4 10 166.1086 122004.4 79 186.0807 67753.2 44 198.081 7422.8 4 214.1121 99178.9 64 //