ACCESSION: MSBNK-LCSB-LU004605
RECORD_TITLE: Cyanazine; LC-ESI-QFT; MS2; CE: 75; 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 7749
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7747
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 5534735.78125
MS$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$SPLASH: splash10-0v5a-9500000000-a040f48278d339036ea6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 ClH4N+ 1 53.0027 -8.63
55.0291 C2H3N2+ 1 55.0291 0.28
56.0496 C3H6N+ 1 56.0495 2.08
58.0651 C3H8N+ 1 58.0651 0
61.9792 CHClN+ 1 61.9792 -0.01
67.0291 C3H3N2+ 1 67.0291 0.77
68.0243 C2H2N3+ 1 68.0243 -0.27
69.0446 C3H5N2+ 1 69.0447 -1.24
70.0651 C4H8N+ 1 70.0651 0
71.0603 C3H7N2+ 1 71.0604 -0.42
72.0443 ClH9N2+ 1 72.0449 -7.45
78.0105 C2H5ClN+ 1 78.0105 0.27
79.0057 CH4ClN2+ 1 79.0058 -0.12
83.0604 C4H7N2+ 1 83.0604 -0.07
85.0761 C4H9N2+ 1 85.076 0.73
90.0106 C3H5ClN+ 1 90.0105 0.56
95.0603 C5H7N2+ 1 95.0604 -0.69
96.0556 C4H6N3+ 1 96.0556 0.17
102.0107 C4H5ClN+ 1 102.0105 1.83
103.0058 C3H4ClN2+ 1 103.0058 0.54
104.001 C2H3ClN3+ 1 104.001 0.01
107.0371 C3H8ClN2+ 1 107.0371 0.53
108.0556 C5H6N3+ 1 108.0556 -0.25
110.0461 C3H4N5+ 1 110.0461 0.23
110.0713 C5H8N3+ 1 110.0713 0.11
111.0792 C5H9N3+ 1 111.0791 1.04
111.0919 C6H11N2+ 1 111.0917 1.84
119.0371 C4H8ClN2+ 1 119.0371 0.31
121.028 C2H6ClN4+ 1 121.0276 3.88
121.0508 C5H5N4+ 1 121.0509 -0.9
128.0567 ClH9N6+ 1 128.0572 -3.62
129.0481 C7H10Cl+ 1 129.0466 12.36
132.0324 C4H7ClN3+ 2 132.0323 0.42
135.0665 C6H7N4+ 2 135.0665 0.1
136.0743 C6H8N4+ 2 136.0743 -0.67
136.087 C7H10N3+ 1 136.0869 0.43
138.0774 C5H8N5+ 2 138.0774 0.17
144.0322 C5H7ClN3+ 2 144.0323 -0.8
145.0278 C4H6ClN4+ 2 145.0276 1.97
146.0228 C3H5ClN5+ 1 146.0228 0.01
150.0774 C6H8N5+ 2 150.0774 -0.38
157.0273 C5H6ClN4+ 2 157.0276 -1.5
162.0648 C6H6N6+ 2 162.0648 -0.16
172.0386 C5H7ClN5+ 1 172.0384 0.81
173.0588 C6H10ClN4+ 2 173.0589 -0.26
174.0542 C5H9ClN5+ 1 174.0541 0.57
177.0883 C7H9N6+ 2 177.0883 -0.28
178.1088 C8H12N5+ 1 178.1087 0.49
186.0542 C6H9ClN5+ 1 186.0541 0.73
190.0966 C8H10N6+ 1 190.0961 2.46
197.0593 C8H10ClN4+ 2 197.0589 2.53
214.0854 C8H13ClN5+ 1 214.0854 0
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
53.0022 2693.3 2
55.0291 5802.4 5
56.0496 5950.2 5
58.0651 47057.9 44
61.9792 131510.4 124
67.0291 17559 16
68.0243 998381.4 942
69.0446 6248.6 5
70.0651 9818.5 9
71.0603 690702.8 652
72.0443 8479.1 8
78.0105 6965.5 6
79.0057 268664.2 253
83.0604 319615.2 301
85.0761 16453.3 15
90.0106 55712 52
95.0603 13579.4 12
96.0556 584380.7 551
102.0107 3369.7 3
103.0058 11723 11
104.001 1058011.6 999
107.0371 4812.6 4
108.0556 53996.8 50
110.0461 48967.2 46
110.0713 67144.5 63
111.0792 20580.9 19
111.0919 6061.8 5
119.0371 101303.2 95
121.028 3107.3 2
121.0508 3833.4 3
128.0567 3302 3
129.0481 4331.2 4
132.0324 276700.1 261
135.0665 7836.8 7
136.0743 7211.6 6
136.087 103697.1 97
138.0774 35166.5 33
144.0322 22188.8 20
145.0278 5922 5
146.0228 81078.8 76
150.0774 10187.9 9
157.0273 2076 1
162.0648 2999.9 2
172.0386 3219.7 3
173.0588 24385.7 23
174.0542 58127.7 54
177.0883 5623.7 5
178.1088 15379 14
186.0542 16029.6 15
190.0966 2849.4 2
197.0593 6084.7 5
214.0854 91891.1 86
//
