MassBank Record: EA275906



 Cyanazine; 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: EA275906
RECORD_TITLE: Cyanazine; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: 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) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2759

CH$NAME: Cyanazine CH$NAME: 2-[[4-chloranyl-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-methyl-propanenitrile CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H13ClN6 CH$EXACT_MASS: 240.0890 CH$SMILES: CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N CH$IUPAC: InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16) CH$LINK: CAS 21725-46-2 CH$LINK: CHEBI 38069 CH$LINK: KEGG C14299 CH$LINK: PUBCHEM CID:30773 CH$LINK: INCHIKEY MZZBPDKVEFVLFF-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 28552
AC$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 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$CHROMATOGRAPHY: RETENTION_TIME 6.6 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 241.0971 MS$FOCUSED_ION: PRECURSOR_M/Z 241.0963 MS$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$SPLASH: splash10-0v59-8910000000-ced0db3f3aee96be6d35 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 58.0652 C3H8N+ 1 58.0651 1.62 61.9793 CHClN+ 1 61.9792 0.76 67.0291 C3H3N2+ 1 67.0291 0.98 68.0244 C2H2N3+ 1 68.0243 0.54 71.0604 C3H7N2+ 1 71.0604 0.36 79.0058 CH4ClN2+ 1 79.0058 0.86 83.0604 C4H7N2+ 1 83.0604 0.55 85.0761 C4H9N2+ 1 85.076 1.47 90.0105 C3H5ClN+ 1 90.0105 -0.04 96.0557 C4H6N3+ 1 96.0556 0.38 104.0011 C2H3ClN3+ 1 104.001 0.66 108.0557 C5H6N3+ 1 108.0556 0.71 110.046 C3H4N5+ 1 110.0461 -0.83 110.0713 C5H8N3+ 1 110.0713 0.42 111.0796 C5H9N3+ 1 111.0791 4.24 119.037 C4H8ClN2+ 1 119.0371 -0.78 132.0323 C4H7ClN3+ 1 132.0323 0.29 136.087 C7H10N3+ 1 136.0869 0.85 138.0772 C5H8N5+ 1 138.0774 -1.24 144.0325 C5H7ClN3+ 1 144.0323 1.52 146.0228 C3H5ClN5+ 1 146.0228 -0.13 150.0774 C6H8N5+ 1 150.0774 -0.08 173.0587 C6H10ClN4+ 1 173.0589 -0.93 174.0541 C5H9ClN5+ 1 174.0541 0.06 178.1089 C8H12N5+ 1 178.1087 1.23 186.0539 C6H9ClN5+ 1 186.0541 -0.86 197.0594 C8H10ClN4+ 1 197.0589 2.84 214.0853 C8H13ClN5+ 1 214.0854 -0.6 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 58.0652 29627.9 21 61.9793 114527.8 84 67.0291 25874 19 68.0244 1068936.9 785 71.0604 528214.6 388 79.0058 261997 192 83.0604 378291.3 278 85.0761 15867.5 11 90.0105 56689.7 41 96.0557 668786.5 491 104.0011 1358865 999 108.0557 49263.6 36 110.046 43512.7 31 110.0713 96214.5 70 111.0796 23275 17 119.037 187485.9 137 132.0323 652912.4 480 136.087 219919.7 161 138.0772 60766.4 44 144.0325 64900.2 47 146.0228 176435.9 129 150.0774 13534.2 9 173.0587 78782.9 57 174.0541 220094.2 161 178.1089 40048.3 29 186.0539 46790.4 34 197.0594 11235.9 8 214.0853 619060.6 455 //