MassBank Record: EA275912



 Cyanazine; 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: EA275912
RECORD_TITLE: Cyanazine; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [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$MASS_SPECTROMETRY: RESOLUTION 15000 AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.6 min AC$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$SPLASH: splash10-0v59-8910000000-434b659fe82bdf5dca1d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 58.065 C3H8N+ 1 58.0651 -1.3 61.9791 CHClN+ 1 61.9792 -0.86 67.0291 C3H3N2+ 1 67.0291 -0.07 68.0244 C2H2N3+ 1 68.0243 0.68 71.0604 C3H7N2+ 1 71.0604 0.36 79.0058 CH4ClN2+ 1 79.0058 0.22 83.0604 C4H7N2+ 1 83.0604 0.18 85.0759 C4H9N2+ 1 85.076 -1.94 90.0105 C3H5ClN+ 1 90.0105 -0.15 95.0604 C5H7N2+ 1 95.0604 0.16 96.0556 C4H6N3+ 1 96.0556 0.17 104.001 C2H3ClN3+ 1 104.001 0.18 108.0557 C5H6N3+ 1 108.0556 0.52 110.0461 C3H4N5+ 1 110.0461 -0.1 110.0713 C5H8N3+ 1 110.0713 0.15 111.0791 C5H9N3+ 1 111.0791 -0.35 119.0371 C4H8ClN2+ 1 119.0371 0.15 132.0323 C4H7ClN3+ 1 132.0323 -0.09 136.0869 C7H10N3+ 1 136.0869 -0.03 138.0774 C5H8N5+ 1 138.0774 -0.08 144.0324 C5H7ClN3+ 1 144.0323 0.48 146.0228 C3H5ClN5+ 1 146.0228 0.01 150.0773 C6H8N5+ 1 150.0774 -0.88 173.0589 C6H10ClN4+ 1 173.0589 0.11 174.054 C5H9ClN5+ 1 174.0541 -0.57 177.0886 C7H9N6+ 1 177.0883 1.46 178.1087 C8H12N5+ 1 178.1087 -0.29 186.0539 C6H9ClN5+ 1 186.0541 -0.8 197.0585 C8H10ClN4+ 1 197.0589 -1.98 214.0852 C8H13ClN5+ 1 214.0854 -0.79 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 58.065 14444.3 14 61.9791 62223 63 67.0291 12362.2 12 68.0244 708776 727 71.0604 361790.2 371 79.0058 182661.4 187 83.0604 254608.2 261 85.0759 14263.6 14 90.0105 35483.2 36 95.0604 9005.8 9 96.0556 456324.4 468 104.001 973287.1 999 108.0557 42469.3 43 110.0461 26010.1 26 110.0713 71322.2 73 111.0791 12964.4 13 119.0371 107975.1 110 132.0323 432545 443 136.0869 142817.6 146 138.0774 53195.7 54 144.0324 31226.3 32 146.0228 141868.6 145 150.0773 12161.4 12 173.0589 42268 43 174.054 160556.3 164 177.0886 16797.5 17 178.1087 32856 33 186.0539 46520.6 47 197.0585 11383.3 11 214.0852 449611 461 //