ACCESSION: MSBNK-Eawag-EA275911
RECORD_TITLE: Cyanazine; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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-5980000000-a03c2e56ffdccde6cbb2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0651 C3H8N+ 1 58.0651 -0.96
61.9791 CHClN+ 1 61.9792 -0.86
67.0291 C3H3N2+ 1 67.0291 0.38
68.0244 C2H2N3+ 1 68.0243 0.54
71.0604 C3H7N2+ 1 71.0604 0.5
79.0058 CH4ClN2+ 1 79.0058 0.35
83.0604 C4H7N2+ 1 83.0604 0.43
85.0762 C4H9N2+ 1 85.076 2.18
90.0105 C3H5ClN+ 1 90.0105 -0.48
96.0557 C4H6N3+ 1 96.0556 0.38
104.001 C2H3ClN3+ 1 104.001 0.28
108.0557 C5H6N3+ 1 108.0556 0.71
110.0462 C3H4N5+ 1 110.0461 0.62
110.0713 C5H8N3+ 1 110.0713 -0.12
111.0792 C5H9N3+ 1 111.0791 1.09
119.0371 C4H8ClN2+ 1 119.0371 0.4
132.0323 C4H7ClN3+ 1 132.0323 0.22
136.0869 C7H10N3+ 1 136.0869 0.12
138.0775 C5H8N5+ 1 138.0774 0.35
144.0323 C5H7ClN3+ 1 144.0323 -0.08
146.0228 C3H5ClN5+ 1 146.0228 -0.13
150.0775 C6H8N5+ 1 150.0774 0.72
163.0977 C8H11N4+ 1 163.0978 -0.63
171.0435 C6H8ClN4+ 1 171.0432 1.69
173.0588 C6H10ClN4+ 1 173.0589 -0.41
174.0541 C5H9ClN5+ 1 174.0541 -0.05
177.0883 C7H9N6+ 1 177.0883 -0.12
178.1087 C8H12N5+ 1 178.1087 -0.23
180.1242 C8H14N5+ 1 180.1244 -0.84
186.0541 C6H9ClN5+ 1 186.0541 -0.21
197.0587 C8H10ClN4+ 1 197.0589 -0.92
205.1196 C9H13N6+ 1 205.1196 -0.05
214.0854 C8H13ClN5+ 1 214.0854 0.14
241.0967 C9H14ClN6+ 1 241.0963 1.54
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
58.0651 10071.9 4
61.9791 40020.4 16
67.0291 9481.4 3
68.0244 484628.2 200
71.0604 210890.8 87
79.0058 121262.5 50
83.0604 151166 62
85.0762 12927.1 5
90.0105 37559.2 15
96.0557 553511.6 229
104.001 698521.9 289
108.0557 23994.5 9
110.0462 17532.1 7
110.0713 88820.2 36
111.0792 24349.2 10
119.0371 184926.2 76
132.0323 569273.8 235
136.0869 213302.4 88
138.0775 60098.2 24
144.0323 40547.9 16
146.0228 171455 70
150.0775 29829.7 12
163.0977 14508.4 6
171.0435 11040.7 4
173.0588 117055.8 48
174.0541 423781.2 175
177.0883 53504.7 22
178.1087 71741.8 29
180.1242 11202.9 4
186.0541 92459.5 38
197.0587 18020.7 7
205.1196 107224.7 44
214.0854 2413396.9 999
241.0967 165091.6 68
//
