ACCESSION: MSBNK-LCSB-LU084904
RECORD_TITLE: Aziprotryne; 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 849
COMMENT: DATASET 20200303_ENTACT_RP_MIX501
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9168
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9166
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Aziprotryne
CH$NAME: 4-azido-6-methylsulfanyl-N-propan-2-yl-1,3,5-triazin-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H11N7S
CH$EXACT_MASS: 225.0797
CH$SMILES: CSC1=NC(NC(C)C)=NC(N=[N+]=[N-])=N1
CH$IUPAC: InChI=1S/C7H11N7S/c1-4(2)9-5-10-6(13-14-8)12-7(11-5)15-3/h4H,1-3H3,(H,9,10,11,12)
CH$LINK: CAS
4658-28-0
CH$LINK: CHEBI
82221
CH$LINK: KEGG
C19099
CH$LINK: PUBCHEM
CID:3032472
CH$LINK: INCHIKEY
AFIIBUOYKYSPKB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2297441
AC$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$CHROMATOGRAPHY: RETENTION_TIME 17.808 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 226.0869
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 13845159
MS$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$SPLASH: splash10-066r-9300000000-cb778cac472d7ae460c5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0291 C2H3N2+ 1 55.0291 0.08
56.0495 C3H6N+ 1 56.0495 0.33
57.0448 C2H5N2+ 1 57.0447 0.67
58.0651 C3H8N+ 1 58.0651 0.19
58.9951 C2H3S+ 1 58.995 1.51
59.9902 CH2NS+ 1 59.9902 -0.02
61.0107 C2H5S+ 1 61.0106 0.36
62.0059 CH4NS+ 1 62.0059 0.08
67.029 C3H3N2+ 1 67.0291 -0.41
68.0243 C2H2N3+ 1 68.0243 -0.29
69.0447 C3H5N2+ 1 69.0447 -0.02
71.0603 C3H7N2+ 1 71.0604 -1.13
71.9902 C2H2NS+ 1 71.9902 -0.79
72.9981 C2H3NS+ 1 72.9981 -0.23
74.0059 C2H4NS+ 1 74.0059 -0.62
81.0196 C2HN4+ 1 81.0196 -0.19
81.0447 C4H5N2+ 1 81.0447 0.31
82.0401 C3H4N3+ 1 82.04 1.57
83.0352 C2H3N4+ 1 83.0352 -0.39
83.0604 C4H7N2+ 1 83.0604 -0.28
84.9856 C2HN2S+ 1 84.9855 1.48
85.051 C2H5N4+ 1 85.0509 1.01
85.0761 C4H9N2+ 1 85.076 0.95
87.0012 C2H3N2S+ 1 87.0011 1.05
89.0168 C2H5N2S+ 1 89.0168 0.03
91.0324 C2H7N2S+ 1 91.0324 -0.1
91.0541 C7H7+ 1 91.0542 -0.93
93.0196 C3HN4+ 1 93.0196 0.23
94.04 C4H4N3+ 1 94.04 0.7
96.0556 C4H6N3+ 1 96.0556 -0.28
98.0718 C4H8N3+ 1 98.0713 5.17
99.0012 C3H3N2S+ 1 99.0011 0.19
101.0168 C3H5N2S+ 1 101.0168 0.19
108.0305 C3H2N5+ 1 108.0305 -0.03
108.0557 C5H6N3+ 1 108.0556 0.55
109.0384 C3H3N5+ 1 109.0383 0.92
109.0509 C4H5N4+ 1 109.0509 0.54
110.0461 C3H4N5+ 1 110.0461 0.05
112.0868 C5H10N3+ 1 112.0869 -1.42
114.0121 C3H4N3S+ 1 114.012 0.28
116.0277 C3H6N3S+ 1 116.0277 -0.17
123.0666 C5H7N4+ 1 123.0665 0.39
125.0822 C5H9N4+ 1 125.0822 0.27
126.012 C4H4N3S+ 1 126.012 -0.58
131.0277 C2H5N5S+ 1 131.026 12.79
136.0619 C5H6N5+ 1 136.0618 0.99
138.0123 C5H4N3S+ 1 138.012 1.86
139.0071 C4H3N4S+ 1 139.0073 -1.07
141.0104 C3H3N5S+ 1 141.0104 0.09
141.023 C4H5N4S+ 1 141.0229 0.61
150.0774 C6H8N5+ 1 150.0774 -0.15
152.0282 C6H6N3S+ 1 152.0277 3.46
155.0224 C7HN5+ 1 155.0226 -1.44
156.0235 C3H4N6S+ 1 156.0213 14.16
156.0338 C4H6N5S+ 1 156.0338 -0.04
166.0076 C4H2N6S+ 1 166.0056 11.66
168.0338 C5H6N5S+ 1 168.0338 -0.36
170.039 C4H6N6S+ 1 170.0369 12.36
182.0499 C6H8N5S+ 1 182.0495 2.22
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
55.0291 50910.8 41
56.0495 64506.2 52
57.0448 2790.5 2
58.0651 467856.7 377
58.9951 3137.3 2
59.9902 3307.1 2
61.0107 9150.1 7
62.0059 99200.2 79
67.029 2911.4 2
68.0243 1239201.5 999
69.0447 34575.3 27
71.0603 3463.3 2
71.9902 5020.4 4
72.9981 8004.4 6
74.0059 125822.2 101
81.0196 4437.8 3
81.0447 7686 6
82.0401 5128 4
83.0352 64310.7 51
83.0604 192364.6 155
84.9856 4009.3 3
85.051 3984.3 3
85.0761 4177.8 3
87.0012 5759.1 4
89.0168 616092.8 496
91.0324 6918.9 5
91.0541 2993.5 2
93.0196 37858.6 30
94.04 10935.4 8
96.0556 4116 3
98.0718 2388.1 1
99.0012 355914.4 286
101.0168 6793.4 5
108.0305 220247.5 177
108.0557 19734.4 15
109.0384 3211.1 2
109.0509 21113.8 17
110.0461 76903 61
112.0868 3960.4 3
114.0121 367198.8 296
116.0277 12830.6 10
123.0666 14762.3 11
125.0822 79282.7 63
126.012 3330.5 2
131.0277 4180 3
136.0619 26283.6 21
138.0123 26763.7 21
139.0071 4406.2 3
141.0104 185282.6 149
141.023 19206.3 15
150.0774 24345.2 19
152.0282 5198.8 4
155.0224 4763.2 3
156.0235 12894.7 10
156.0338 227652.9 183
166.0076 4226.7 3
168.0338 53961.4 43
170.039 3214.5 2
182.0499 6227.2 5
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