MassBank Record: EA275907



 Cyanazine; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA275907
RECORD_TITLE: Cyanazine; LC-ESI-ITFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-0uxr-9600000000-f88dd60d34c00e4ba488 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 58.0652 C3H8N+ 1 58.0651 0.42 61.9792 CHClN+ 1 61.9792 -0.05 67.0291 C3H3N2+ 1 67.0291 0.98 68.0244 C2H2N3+ 1 68.0243 0.54 71.0604 C3H7N2+ 1 71.0604 0.5 79.0058 CH4ClN2+ 1 79.0058 0.1 83.0604 C4H7N2+ 1 83.0604 0.31 90.0106 C3H5ClN+ 1 90.0105 1.63 96.0556 C4H6N3+ 1 96.0556 0.07 104.001 C2H3ClN3+ 1 104.001 0.28 108.0557 C5H6N3+ 1 108.0556 0.89 110.0462 C3H4N5+ 1 110.0461 0.89 110.0713 C5H8N3+ 1 110.0713 0.15 119.0372 C4H8ClN2+ 1 119.0371 0.9 132.0323 C4H7ClN3+ 1 132.0323 0.14 136.0868 C7H10N3+ 1 136.0869 -1.13 138.0775 C5H8N5+ 1 138.0774 0.49 144.0322 C5H7ClN3+ 1 144.0323 -0.91 146.0227 C3H5ClN5+ 1 146.0228 -0.54 174.0538 C5H9ClN5+ 1 174.0541 -1.66 214.0857 C8H13ClN5+ 1 214.0854 1.5 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 58.0652 43427.4 33 61.9792 139485.6 108 67.0291 19131.1 14 68.0244 1233543 955 71.0604 480600.6 372 79.0058 257170 199 83.0604 354391.6 274 90.0106 18328.5 14 96.0556 360571.2 279 104.001 1289790.8 999 108.0557 30932 23 110.0462 35383.2 27 110.0713 64980.7 50 119.0372 61849.7 47 132.0323 222390 172 136.0868 65988.6 51 138.0775 35613 27 144.0322 14313.1 11 146.0227 109611.4 84 174.0538 54273.7 42 214.0857 71731.2 55 //