MassBank Record: EQ303402



 Ametryn; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ303402
RECORD_TITLE: Ametryn; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck BDepartment of Environmental Chemistry, Eawag, Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3034

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$EXACT_MASS: 227.12047 CH$SMILES: S(c1nc(nc(n1)NC(C)C)NCC)C 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$LINK: PUBCHEM CID:13263 CH$LINK: INCHIKEY RQVYBGPQFYCBGX-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 12705
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$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 30 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 7.2 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 228.128 MS$FOCUSED_ION: PRECURSOR_M/Z 228.1277 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-004i-0390000000-258085d36a530be923c6 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 68.0242 C2H2N3+ 1 68.0243 -1.37 71.0601 C3H7N2+ 1 71.0604 -3.72 91.0325 C2H7N2S+ 1 91.0324 0.16 96.0556 C4H6N3+ 1 96.0556 -0.66 116.0276 C3H6N3S+ 1 116.0277 -0.99 138.0775 C5H8N5+ 1 138.0774 0.57 138.1026 C7H12N3+ 1 138.1026 0.48 144.059 C5H10N3S+ 1 144.059 0.24 158.0496 C4H8N5S+ 1 158.0495 0.36 180.1247 C8H14N5+ 1 180.1244 1.99 186.0808 C6H12N5S+ 1 186.0808 0.31 213.1038 C8H15N5S+ 1 213.1043 -2.1 228.1279 C9H18N5S+ 1 228.1277 0.51 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 68.0242 3395784.2 3 71.0601 3258967 3 91.0325 5177599.8 5 96.0556 11719571.4 12 116.0276 3894483.5 4 138.0775 3521833.4 3 138.1026 10180833.2 11 144.059 4284170.7 4 158.0496 4046664.2 4 180.1247 2272860.3 2 186.0808 312716067 345 213.1038 1520437 1 228.1279 905506913 999 //