ACCESSION: MSBNK-Eawag-EA275904
RECORD_TITLE: Cyanazine; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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-0190000000-c636838cc8bb3910a7b3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.979 CHClN+ 1 61.9792 -2.95
68.0243 C2H2N3+ 1 68.0243 0.1
71.0604 C3H7N2+ 1 71.0604 -0.21
79.0057 CH4ClN2+ 1 79.0058 -1.04
83.0602 C4H7N2+ 1 83.0604 -2.1
96.0556 C4H6N3+ 1 96.0556 -0.04
104.001 C2H3ClN3+ 1 104.001 0.37
110.0712 C5H8N3+ 1 110.0713 -0.49
119.037 C4H8ClN2+ 1 119.0371 -0.61
132.0323 C4H7ClN3+ 1 132.0323 -0.01
136.087 C7H10N3+ 1 136.0869 0.27
138.0774 C5H8N5+ 1 138.0774 -0.16
146.023 C3H5ClN5+ 1 146.0228 1.37
163.0978 C8H11N4+ 1 163.0978 -0.32
171.0431 C6H8ClN4+ 1 171.0432 -0.41
173.059 C6H10ClN4+ 1 173.0589 0.58
174.054 C5H9ClN5+ 1 174.0541 -0.28
177.0886 C7H9N6+ 1 177.0883 1.69
178.1087 C8H12N5+ 1 178.1087 -0.29
180.1242 C8H14N5+ 1 180.1244 -0.9
186.054 C6H9ClN5+ 1 186.0541 -0.37
205.1195 C9H13N6+ 1 205.1196 -0.44
214.0855 C8H13ClN5+ 1 214.0854 0.42
241.0966 C9H14ClN6+ 1 241.0963 1.21
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
61.979 17563.2 2
68.0243 235133.3 37
71.0604 50723.8 8
79.0057 55222.5 8
83.0602 38497.8 6
96.0556 455498.2 73
104.001 326199.8 52
110.0712 75662.4 12
119.037 69378.1 11
132.0323 219666.3 35
136.087 87274.1 14
138.0774 24210.4 3
146.023 86794.2 13
163.0978 105093.9 16
171.0431 36348.1 5
173.059 76794.7 12
174.054 643722.8 103
177.0886 57713.8 9
178.1087 69790.4 11
180.1242 15175.7 2
186.054 100495.9 16
205.1195 460277.1 73
214.0855 6216080.6 999
241.0966 2472794 397
//
