ACCESSION: MSBNK-Eawag-EA275910
RECORD_TITLE: Cyanazine; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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: splash10-03di-0190000000-aa56870edec2aa1cf701
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0651 C3H8N+ 1 58.0651 -0.61
61.9791 CHClN+ 1 61.9792 -2.15
68.0243 C2H2N3+ 1 68.0243 -0.05
71.0603 C3H7N2+ 1 71.0604 -1.05
79.0058 CH4ClN2+ 1 79.0058 0.86
83.0603 C4H7N2+ 1 83.0604 -0.78
90.0106 C3H5ClN+ 1 90.0105 1.63
96.0556 C4H6N3+ 1 96.0556 -0.04
104.001 C2H3ClN3+ 1 104.001 -0.01
110.0713 C5H8N3+ 1 110.0713 0.24
119.0371 C4H8ClN2+ 1 119.0371 0.06
132.0323 C4H7ClN3+ 1 132.0323 -0.01
136.0869 C7H10N3+ 1 136.0869 -0.17
138.0775 C5H8N5+ 1 138.0774 0.78
146.0228 C3H5ClN5+ 1 146.0228 -0.34
163.098 C8H11N4+ 1 163.0978 0.9
171.0429 C6H8ClN4+ 1 171.0432 -1.58
173.0588 C6H10ClN4+ 1 173.0589 -0.06
174.0541 C5H9ClN5+ 1 174.0541 -0.23
177.0884 C7H9N6+ 1 177.0883 0.39
178.1087 C8H12N5+ 1 178.1087 -0.23
180.1244 C8H14N5+ 1 180.1244 0.1
186.054 C6H9ClN5+ 1 186.0541 -0.53
205.1195 C9H13N6+ 1 205.1196 -0.44
214.0855 C8H13ClN5+ 1 214.0854 0.24
241.0962 C9H14ClN6+ 1 241.0963 -0.45
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
58.0651 7437 1
61.9791 14306.4 2
68.0243 181931.9 37
71.0603 41976.9 8
79.0058 56541.4 11
83.0603 27491.4 5
90.0106 13194.5 2
96.0556 337571.6 69
104.001 243099.3 50
110.0713 56187.2 11
119.0371 60088.3 12
132.0323 168058.9 34
136.0869 58562.4 12
138.0775 20454.1 4
146.0228 74633.7 15
163.098 62555.9 12
171.0429 22521.1 4
173.0588 53926.6 11
174.0541 478512.2 99
177.0884 46828.1 9
178.1087 49469.6 10
180.1244 10835.1 2
186.054 67185 13
205.1195 354211.9 73
214.0855 4827651.2 999
241.0962 1771289.7 366
//
