MassBank Record: EQ303403



 Ametryn; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ303403
RECORD_TITLE: Ametryn; LC-ESI-QFT; MS2; CE: 45; 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 45 (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$SPLASH: splash10-000i-2920000000-bc1704d06dc5feadeea4 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 68.0243 C2H2N3+ 1 68.0243 -0.35 71.0603 C3H7N2+ 1 71.0604 -0.63 74.0058 C2H4NS+ 1 74.0059 -1.57 85.0509 C2H5N4+ 1 85.0509 0.32 85.076 C4H9N2+ 1 85.076 -0.64 91.0324 C2H7N2S+ 1 91.0324 -0.17 96.0556 C4H6N3+ 1 96.0556 -0.14 102.0372 C4H8NS+ 1 102.0372 0.33 110.0462 C3H4N5+ 1 110.0461 0.44 110.0712 C5H8N3+ 1 110.0713 -0.67 113.0821 C4H9N4+ 1 113.0822 -0.29 116.0276 C3H6N3S+ 1 116.0277 -0.47 138.0775 C5H8N5+ 1 138.0774 0.28 138.1026 C7H12N3+ 1 138.1026 -0.03 144.0591 C5H10N3S+ 1 144.059 0.45 158.0496 C4H8N5S+ 1 158.0495 0.36 158.0747 C6H12N3S+ 1 158.0746 0.35 171.057 C5H9N5S+ 1 171.0573 -1.92 180.1245 C8H14N5+ 1 180.1244 0.88 186.0808 C6H12N5S+ 1 186.0808 0.09 200.0962 C7H14N5S+ 1 200.0964 -1.11 228.1278 C9H18N5S+ 1 228.1277 0.47 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 68.0243 18987168.2 25 71.0603 30867729.5 42 74.0058 6129355.4 8 85.0509 3428827.6 4 85.076 2995488.3 4 91.0324 61846570.9 84 96.0556 94748876.4 129 102.0372 5640593.7 7 110.0462 1699469.2 2 110.0712 1422733.3 1 113.0821 9580119.9 13 116.0276 40117731.4 54 138.0775 38307463.7 52 138.1026 27381260.5 37 144.0591 32859104.5 44 158.0496 32746964.7 44 158.0747 5691958.8 7 171.057 1845132.1 2 180.1245 5982933.7 8 186.0808 730087732.8 999 200.0962 2162391.3 2 228.1278 275427180.1 376 //