MassBank Record: EA013206



 Prometon; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA013206
RECORD_TITLE: Prometon; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [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 132

CH$NAME: Prometon CH$NAME: 6-methoxy-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H19N5O CH$EXACT_MASS: 225.1584 CH$SMILES: c1(nc(NC(C)C)nc(n1)OC)NC(C)C CH$IUPAC: InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 1610-18-0 CH$LINK: CHEBI 34934 CH$LINK: KEGG C14186 CH$LINK: PUBCHEM CID:4928 CH$LINK: INCHIKEY ISEUFVQQFVOBCY-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4759
AC$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$MASS_SPECTROMETRY: RESOLUTION 7500 AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.7 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 226.1662 MS$FOCUSED_ION: PRECURSOR_M/Z 226.1662 MS$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$SPLASH: splash10-0006-3900000000-e2403fc1468e961a5ceb PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0447 C2H5N2+ 1 57.0447 -0.78 58.0287 C2H4NO+ 1 58.0287 -1.04 68.0243 C2H2N3+ 1 68.0243 0.1 69.0084 C2HN2O+ 1 69.0083 1.32 75.0553 C2H7N2O+ 1 75.0553 0.28 82.04 C3H4N3+ 1 82.04 0.44 83.0241 C3H3N2O+ 1 83.024 1.58 85.0509 C2H5N4+ 1 85.0509 0.79 86.0349 C2H4N3O+ 1 86.0349 0.6 99.0665 C3H7N4+ 1 99.0665 -0.13 100.0506 C3H6N3O+ 1 100.0505 0.62 110.0461 C3H4N5+ 1 110.0461 -0.1 110.0716 C5H8N3+ 1 110.0713 2.78 142.0725 C4H8N5O+ 1 142.0723 0.87 184.1189 C7H14N5O+ 1 184.1193 -2.26 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 57.0447 1002020.9 72 58.0287 110855.3 8 68.0243 1348868.4 97 69.0084 156169.4 11 75.0553 678078.4 49 82.04 294364.6 21 83.0241 155706.8 11 85.0509 163212 11 86.0349 3785792.9 274 99.0665 623274.4 45 100.0506 3852979.5 279 110.0461 144815.9 10 110.0716 48645 3 142.0725 13779178.6 999 184.1189 2565233.3 185 //