MassBank Record: UF404802



 Ametryn; 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: UF404802
RECORD_TITLE: Ametryn; 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
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$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI 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$CHROMATOGRAPHY: RETENTION_TIME 21.743 min AC$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: splash10-00rm-7900000000-cd5e6546fc92f8529c7e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 71.0602 C3H7N2+ 1 71.0604 -2.01 74.0058 C2H4NS+ 1 74.0059 -1.72 85.0508 C2H5N4+ 1 85.0509 -0.7 91.0324 C2H7N2S+ 1 91.0324 -0.89 96.0555 C4H6N3+ 1 96.0556 -1 102.0371 C4H8NS+ 1 102.0372 -1.27 110.0461 C3H4N5+ 1 110.0461 -0.54 113.0821 C4H9N4+ 1 113.0822 -0.55 116.0276 C3H6N3S+ 1 116.0277 -0.7 138.0774 C5H8N5+ 1 138.0774 -0.44 144.0589 C5H10N3S+ 1 144.059 -0.46 158.0495 C4H8N5S+ 1 158.0495 -0.24 171.0575 C5H9N5S+ 1 171.0573 1.35 184.0653 C6H10N5S+ 1 184.0651 1.06 186.0806 C6H12N5S+ 1 186.0808 -0.81 228.1274 C9H18N5S+ 1 228.1277 -1.6 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 71.0602 524680.4 385 74.0058 387694.5 285 85.0508 226835.4 166 91.0324 971577.9 714 96.0555 1358625.4 999 102.0371 39847.2 29 110.0461 154701.5 113 113.0821 215301.9 158 116.0276 1309108.8 962 138.0774 499713.7 367 144.0589 477849.3 351 158.0495 375348.9 275 171.0575 16344 12 184.0653 11826.5 8 186.0806 1096685.6 806 228.1274 19820.8 14 //