ACCESSION: MSBNK-LCSB-LU004604
RECORD_TITLE: Cyanazine; LC-ESI-QFT; MS2; CE: 60; 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_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7777
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7774
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 60
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$CHROMATOGRAPHY: RETENTION_TIME 14.784 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 6208845.0625
MS$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$SPLASH: splash10-0jc1-7920000000-e3d8fc7dc3f5824e6c9b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0651 C3H8N+ 1 58.0651 -0.06
61.9792 CHClN+ 1 61.9792 -0.01
67.029 C3H3N2+ 1 67.0291 -0.49
68.0243 C2H2N3+ 1 68.0243 -0.5
69.0446 C3H5N2+ 1 69.0447 -2.13
70.0652 C4H8N+ 1 70.0651 0.77
71.0603 C3H7N2+ 1 71.0604 -0.53
72.0444 ClH9N2+ 1 72.0449 -6.92
78.0105 C2H5ClN+ 1 78.0105 -0.41
79.0057 CH4ClN2+ 1 79.0058 -0.31
83.0604 C4H7N2+ 1 83.0604 -0.07
85.0759 C4H9N2+ 1 85.076 -0.88
90.0105 C3H5ClN+ 1 90.0105 0.39
95.0603 C5H7N2+ 1 95.0604 -0.61
96.0556 C4H6N3+ 1 96.0556 -0.07
102.0105 C4H5ClN+ 1 102.0105 -0.11
103.0056 C3H4ClN2+ 1 103.0058 -1.38
104.001 C2H3ClN3+ 1 104.001 -0.21
107.0371 C3H8ClN2+ 1 107.0371 0.6
108.0556 C5H6N3+ 1 108.0556 -0.32
110.0462 C3H4N5+ 1 110.0461 0.99
110.0713 C5H8N3+ 1 110.0713 0.11
111.0791 C5H9N3+ 1 111.0791 0.08
111.0917 C6H11N2+ 1 111.0917 -0.02
119.0371 C4H8ClN2+ 1 119.0371 0.25
128.0567 ClH9N6+ 1 128.0572 -3.5
129.048 C7H10Cl+ 1 129.0466 11.53
132.0323 C4H7ClN3+ 2 132.0323 0.19
135.0667 C6H7N4+ 2 135.0665 1.12
136.087 C7H10N3+ 1 136.0869 0.32
138.0774 C5H8N5+ 2 138.0774 -0.05
144.0323 C5H7ClN3+ 2 144.0323 -0.17
145.0275 C4H6ClN4+ 2 145.0276 -0.55
146.0228 C3H5ClN5+ 1 146.0228 -0.09
150.0775 C6H8N5+ 2 150.0774 0.23
153.1135 C7H13N4+ 1 153.1135 0.06
157.0273 C5H6ClN4+ 2 157.0276 -1.5
162.0649 C6H6N6+ 2 162.0648 0.12
163.098 C8H11N4+ 1 163.0978 0.94
171.043 C6H8ClN4+ 2 171.0432 -1.19
172.0383 C5H7ClN5+ 1 172.0384 -1.06
173.0589 C6H10ClN4+ 2 173.0589 0.18
174.0541 C5H9ClN5+ 1 174.0541 -0.05
177.0884 C7H9N6+ 2 177.0883 0.24
178.1087 C8H12N5+ 1 178.1087 -0.19
180.1245 C8H14N5+ 1 180.1244 0.69
186.0541 C6H9ClN5+ 1 186.0541 0.07
190.0962 C8H10N6+ 1 190.0961 0.05
197.0587 C8H10ClN4+ 2 197.0589 -0.65
205.1196 C9H13N6+ 1 205.1196 0.11
214.0854 C8H13ClN5+ 1 214.0854 -0.14
241.0965 C9H14ClN6+ 1 241.0963 0.65
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
58.0651 24820.3 28
61.9792 46643.7 54
67.029 6520.1 7
68.0243 523576.3 610
69.0446 3415.1 3
70.0652 7961.3 9
71.0603 528245.1 615
72.0444 11547.5 13
78.0105 5427.1 6
79.0057 222536.5 259
83.0604 221479.6 258
85.0759 23991.3 27
90.0105 74463.6 86
95.0603 9183.5 10
96.0556 785324.1 914
102.0105 3101.8 3
103.0056 11173.7 13
104.001 838036.2 976
107.0371 7210.2 8
108.0556 40417.3 47
110.0462 44302.8 51
110.0713 126572.7 147
111.0791 34486.2 40
111.0917 12475.5 14
119.0371 222994.6 259
128.0567 2767 3
129.048 6623.8 7
132.0323 597320.1 695
135.0667 13730.4 15
136.087 235545.2 274
138.0774 63094.6 73
144.0323 47805.4 55
145.0275 9615.5 11
146.0228 136011 158
150.0775 25220.7 29
153.1135 4378.4 5
157.0273 5323.2 6
162.0649 2518.3 2
163.098 14334.6 16
171.043 7560.1 8
172.0383 2970.4 3
173.0589 85336.6 99
174.0541 175810.8 204
177.0884 33217.5 38
178.1087 62866.5 73
180.1245 5077.7 5
186.0541 50827.3 59
190.0962 4098.1 4
197.0587 14295.4 16
205.1196 31234.6 36
214.0854 857422.4 999
241.0965 21828.1 25
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