ACCESSION: MSBNK-LCSB-LU004602
RECORD_TITLE: Cyanazine; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 46
COMMENT: DATASET 20200303_ENTACT_RP_MIX502
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7731
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7729
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Cyanazine
CH$NAME: 2-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-methylpropanenitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H13ClN6
CH$EXACT_MASS: 240.0890
CH$SMILES: CCNC1=NC(NC(C)(C)C#N)=NC(Cl)=N1
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: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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 30
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.799 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 241.0963
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5604539.1875
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-01ox-0090000000-9f5bc4dcc66b7f349cb3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.0244 C2H2N3+ 1 68.0243 0.48
71.0605 C3H7N2+ 1 71.0604 1.65
79.0057 CH4ClN2+ 1 79.0058 -0.34
83.0605 C4H7N2+ 1 83.0604 1.52
90.0106 C3H5ClN+ 1 90.0105 0.53
96.0556 C4H6N3+ 1 96.0556 -0.55
104.0009 C2H3ClN3+ 1 104.001 -0.66
110.0713 C5H8N3+ 1 110.0713 0.03
119.0371 C4H8ClN2+ 1 119.0371 0.49
132.0323 C4H7ClN3+ 2 132.0323 -0.21
136.0869 C7H10N3+ 1 136.0869 -0.29
138.0776 C5H8N5+ 2 138.0774 1.45
146.0228 C3H5ClN5+ 1 146.0228 0
163.0977 C8H11N4+ 1 163.0978 -0.45
171.0431 C6H8ClN4+ 2 171.0432 -0.63
173.059 C6H10ClN4+ 2 173.0589 0.81
174.0541 C5H9ClN5+ 1 174.0541 -0.13
177.0884 C7H9N6+ 2 177.0883 0.32
178.1084 C8H12N5+ 1 178.1087 -2.08
180.1243 C8H14N5+ 1 180.1244 -0.16
186.054 C6H9ClN5+ 1 186.0541 -0.28
205.1196 C9H13N6+ 1 205.1196 -0.07
213.0649 C7H10ClN6+ 1 213.065 -0.32
214.0853 C8H13ClN5+ 1 214.0854 -0.66
241.0961 C9H14ClN6+ 1 241.0963 -0.66
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
68.0244 6405.1 2
71.0605 9156.3 3
79.0057 7569.1 2
83.0605 3043.6 1
90.0106 6399.3 2
96.0556 72888.2 26
104.0009 34921.1 12
110.0713 13303.3 4
119.0371 7534.4 2
132.0323 18894.9 6
136.0869 5629.4 2
138.0776 3856.3 1
146.0228 6758 2
163.0977 84550.1 30
171.0431 18239.3 6
173.059 6589.8 2
174.0541 119058.5 43
177.0884 8300.1 3
178.1084 12622.1 4
180.1243 4836.8 1
186.054 10165.9 3
205.1196 237627.8 86
213.0649 5950.9 2
214.0853 2661763 972
241.0961 2733165 999
//
