ACCESSION: MSBNK-Eawag-EA275905
RECORD_TITLE: Cyanazine; LC-ESI-ITFT; MS2; CE: 60%; 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 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$LINK: CHEMSPIDER
28552
CH$LINK: COMPTOX
DTXSID1023990
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: splash10-03di-4970000000-661f1a829c32bafd5f69
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0654 C3H8N+ 1 58.0651 4.21
61.9793 CHClN+ 1 61.9792 0.76
68.0243 C2H2N3+ 1 68.0243 0.39
71.0604 C3H7N2+ 1 71.0604 0.36
79.0058 CH4ClN2+ 1 79.0058 0.73
83.0604 C4H7N2+ 1 83.0604 0.67
85.0761 C4H9N2+ 1 85.076 0.65
90.0106 C3H5ClN+ 1 90.0105 1.3
96.0557 C4H6N3+ 1 96.0556 0.48
104.0011 C2H3ClN3+ 1 104.001 0.47
108.0555 C5H6N3+ 1 108.0556 -1.42
110.0465 C3H4N5+ 1 110.0461 3.35
110.0713 C5H8N3+ 1 110.0713 -0.03
111.0794 C5H9N3+ 1 111.0791 2.8
119.0371 C4H8ClN2+ 1 119.0371 0.23
132.0323 C4H7ClN3+ 1 132.0323 0.07
136.0869 C7H10N3+ 1 136.0869 0.12
138.0774 C5H8N5+ 1 138.0774 0.21
144.0323 C5H7ClN3+ 1 144.0323 -0.36
146.0228 C3H5ClN5+ 1 146.0228 -0.13
150.0768 C6H8N5+ 1 150.0774 -3.88
163.0981 C8H11N4+ 1 163.0978 1.39
173.0588 C6H10ClN4+ 1 173.0589 -0.29
174.0541 C5H9ClN5+ 1 174.0541 0.06
177.0881 C7H9N6+ 1 177.0883 -1.25
178.1089 C8H12N5+ 1 178.1087 0.83
186.0541 C6H9ClN5+ 1 186.0541 -0.16
197.0585 C8H10ClN4+ 1 197.0589 -1.93
205.1196 C9H13N6+ 1 205.1196 -0.05
214.0853 C8H13ClN5+ 1 214.0854 -0.28
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
58.0654 13740.8 4
61.9793 55508.8 16
68.0243 695102.5 208
71.0604 316366.1 94
79.0058 183682.2 55
83.0604 205083.9 61
85.0761 20559 6
90.0106 48646.8 14
96.0557 795959.8 238
104.0011 1027587.7 307
108.0555 49249.9 14
110.0465 18996.9 5
110.0713 159289.1 47
111.0794 16161 4
119.0371 230882.7 69
132.0323 871069.8 260
136.0869 309399.5 92
138.0774 92105.9 27
144.0323 50773.7 15
146.0228 256657.5 76
150.0768 32821.8 9
163.0981 31226.8 9
173.0588 147616.4 44
174.0541 601422.4 180
177.0881 66194.8 19
178.1089 112348.9 33
186.0541 119663.7 35
197.0585 37944.6 11
205.1196 110137.9 32
214.0853 3334430.8 999
//
