MassBank Record: UF404804



 Ametryn; 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: UF404804
RECORD_TITLE: Ametryn; 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 4048

CH$NAME: Ametryn CH$NAME: 4-N-Ethyl-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H17N5S CH$EXACT_MASS: 227.1205 CH$SMILES: CCNC1=NC(NC(C)C)=NC(SC)=N1 CH$IUPAC: InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) CH$LINK: CAS 834-12-8 CH$LINK: CHEBI 22472 CH$LINK: KEGG C18700 CH$LINK: PUBCHEM CID:13263 CH$LINK: INCHIKEY RQVYBGPQFYCBGX-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 12705
AC$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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$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$CHROMATOGRAPHY: RETENTION_TIME 21.743 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 224.0915 MS$FOCUSED_ION: PRECURSOR_M/Z 228.1277 MS$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: splash10-0z00000000-4de12a648c4565e1be00 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 91.0324 C2H7N2S+ 1 91.0324 -0.47 96.0556 C4H6N3+ 1 96.0556 -0.68 138.0772 C5H8N5+ 1 138.0774 -1.88 138.1026 C7H12N3+ 1 138.1026 0.29 144.0594 C5H10N3S+ 1 144.059 3.03 158.0496 C4H8N5S+ 1 158.0495 0.92 171.0572 C5H9N5S+ 1 171.0573 -0.79 180.1248 C8H14N5+ 1 180.1244 2.46 186.0806 C6H12N5S+ 1 186.0808 -0.89 200.0965 C7H14N5S+ 1 200.0964 0.34 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 91.0324 46610 1 96.0556 190678.9 5 138.0772 62391.8 1 138.1026 213650 6 144.0594 46810.9 1 158.0496 210103.6 5 171.0572 43936.2 1 180.1248 47456.7 1 186.0806 35077472 999 200.0965 83217 2 //