MassBank Record: UF403701



 Prometryn; 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: UF403701
RECORD_TITLE: Prometryn; 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 4037

CH$NAME: Prometryn CH$NAME: 6-Methylsulfanyl-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H19N5S CH$EXACT_MASS: 241.1361 CH$SMILES: CSC1=NC(NC(C)C)=NC(NC(C)C)=N1 CH$IUPAC: InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 7287-19-6 CH$LINK: CHEBI 26276 CH$LINK: KEGG C18542 CH$LINK: PUBCHEM CID:4929 CH$LINK: INCHIKEY AAEVYOVXGOFMJO-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4760
AC$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$CHROMATOGRAPHY: RETENTION_TIME 23.242 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 242.1429 MS$FOCUSED_ION: PRECURSOR_M/Z 242.1434 MS$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: splash10-1zp0000000-6117af117f882586a194 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 74.0058 C2H4NS+ 1 74.0059 -1.1 85.0508 C2H5N4+ 1 85.0509 -0.7 91.0324 C2H7N2S+ 1 91.0324 -0.72 110.046 C3H4N5+ 1 110.0461 -1.02 110.0713 C5H8N3+ 1 110.0713 0.24 116.0276 C3H6N3S+ 1 116.0277 -0.57 127.0979 C5H11N4+ 1 127.0978 0.36 152.0931 C6H10N5+ 1 152.0931 -0.09 152.1184 C8H14N3+ 1 152.1182 0.98 158.0495 C4H8N5S+ 1 158.0495 -0.24 200.0964 C7H14N5S+ 1 200.0964 -0.35 242.1434 C10H20N5S+ 1 242.1434 -0.11 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 74.0058 173326.8 7 85.0508 421821.2 17 91.0324 494973.2 20 110.046 314430 13 110.0713 374927.7 15 116.0276 2014415.1 85 127.0979 82568.2 3 152.0931 323374.2 13 152.1184 191830.5 8 158.0495 23565668 999 200.0964 13743218 582 242.1434 5776649.5 244 //