MassBank Record: EA013312



 Prometryn; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA013312
RECORD_TITLE: Prometryn; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 133

CH$NAME: Prometryn CH$NAME: 6-(methylthio)-N2,N4-di(propan-2-yl)-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H19N5S CH$EXACT_MASS: 241.1356 CH$SMILES: c1(nc(NC(C)C)nc(n1)SC)NC(C)C 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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 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 8.5 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 242.1438 MS$FOCUSED_ION: PRECURSOR_M/Z 242.1434 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$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0a4i-3900000000-1d7763deb16d6b7aa39c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 68.0244 C2H2N3+ 1 68.0243 0.54 74.0059 C2H4NS+ 1 74.0059 0.45 85.0509 C2H5N4+ 1 85.0509 0.44 91.0325 C2H7N2S+ 1 91.0324 0.16 110.0461 C3H4N5+ 1 110.0461 0.26 110.0713 C5H8N3+ 1 110.0713 -0.22 112.0618 C3H6N5+ 1 112.0618 -0.19 116.0278 C3H6N3S+ 1 116.0277 0.65 127.0978 C5H11N4+ 1 127.0978 -0.34 128.0569 C3H6N5O+ 1 128.0567 1.51 143.0259 C3H5N5S+ 1 143.026 -0.61 152.0932 C6H10N5+ 1 152.0931 1.04 158.0497 C4H8N5S+ 1 158.0495 1 200.0967 C7H14N5S+ 1 200.0964 1.14 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 68.0244 1704319.7 273 74.0059 272702.3 43 85.0509 885667.4 142 91.0325 352772.6 56 110.0461 396680.5 63 110.0713 36674.2 5 112.0618 25734.2 4 116.0278 1353341.6 217 127.0978 32037.1 5 128.0569 38880.5 6 143.0259 19552.3 3 152.0932 46097 7 158.0497 6230103.8 999 200.0967 565759.3 90 //