ACCESSION: MSBNK-LCSB-LU084903
RECORD_TITLE: Aziprotryne; LC-ESI-QFT; MS2; CE: 45; 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 9215
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9214
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 9806046.3125
MS$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$SPLASH: splash10-0aor-9700000000-1c72acb9217fd22c7789
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0291 C2H3N2+ 1 55.0291 0.7
56.0495 C3H6N+ 1 56.0495 0.6
57.0448 C2H5N2+ 1 57.0447 1.54
58.0651 C3H8N+ 1 58.0651 0.25
61.0106 C2H5S+ 1 61.0106 -0.27
62.0059 CH4NS+ 1 62.0059 -0.35
67.0291 C3H3N2+ 1 67.0291 -0.18
68.0243 C2H2N3+ 1 68.0243 -0.17
69.0447 C3H5N2+ 1 69.0447 -0.79
71.0604 C3H7N2+ 1 71.0604 0.59
74.0059 C2H4NS+ 1 74.0059 -0.11
81.0448 C4H5N2+ 1 81.0447 0.87
82.04 C3H4N3+ 1 82.04 -0.2
83.0353 C2H3N4+ 1 83.0352 0.71
83.0604 C4H7N2+ 1 83.0604 0.09
84.0555 C3H6N3+ 1 84.0556 -1.22
85.0509 C2H5N4+ 1 85.0509 0.84
85.076 C4H9N2+ 1 85.076 0.23
89.0168 C2H5N2S+ 1 89.0168 0.29
91.0325 C2H7N2S+ 1 91.0324 0.4
91.0539 C7H7+ 1 91.0542 -3.45
93.0196 C3HN4+ 1 93.0196 0.31
94.04 C4H4N3+ 1 94.04 0.78
96.0557 C4H6N3+ 1 96.0556 1.15
98.0712 C4H8N3+ 1 98.0713 -1.05
99.0012 C3H3N2S+ 1 99.0011 0.42
101.0169 C3H5N2S+ 1 101.0168 0.79
108.0305 C3H2N5+ 1 108.0305 0.04
108.0556 C5H6N3+ 1 108.0556 0.06
109.051 C4H5N4+ 1 109.0509 1.45
110.0462 C3H4N5+ 1 110.0461 0.61
110.0712 C5H8N3+ 1 110.0713 -0.28
112.0868 C5H10N3+ 1 112.0869 -1.01
114.0121 C3H4N3S+ 1 114.012 0.42
116.0276 C3H6N3S+ 1 116.0277 -0.56
123.0664 C5H7N4+ 1 123.0665 -0.79
125.0822 C5H9N4+ 1 125.0822 0.45
131.0275 C2H5N5S+ 1 131.026 11.62
136.0618 C5H6N5+ 1 136.0618 0.43
138.0123 C5H4N3S+ 1 138.012 1.64
139.0074 C4H3N4S+ 1 139.0073 0.79
141.0104 C3H3N5S+ 1 141.0104 0.19
141.0229 C4H5N4S+ 1 141.0229 -0.15
147.9969 C6H2N3S+ 1 147.9964 3.68
150.0775 C6H8N5+ 1 150.0774 0.36
152.0282 C6H6N3S+ 1 152.0277 3.56
152.093 C6H10N5+ 1 152.0931 -0.31
155.0219 C7HN5+ 1 155.0226 -4.69
156.0339 C4H6N5S+ 1 156.0338 0.06
158.0493 C4H8N5S+ 1 158.0495 -1.44
166.0074 C4H2N6S+ 1 166.0056 10.83
168.0339 C5H6N5S+ 1 168.0338 0.46
170.0388 C4H6N6S+ 1 170.0369 10.92
171.0698 C6H11N4S+ 1 171.0699 -0.31
180.0233 C5H4N6S+ 1 180.0213 11.45
182.0495 C6H8N5S+ 1 182.0495 0.21
183.0575 C6H9N5S+ 1 183.0573 0.98
198.0808 C7H12N5S+ 1 198.0808 -0.09
226.0868 C7H12N7S+ 1 226.0869 -0.73
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
55.0291 25242.7 30
56.0495 56447.1 69
57.0448 2000.2 2
58.0651 478423.2 585
61.0106 6484.4 7
62.0059 44607.1 54
67.0291 2169.2 2
68.0243 660504.8 808
69.0447 8968.7 10
71.0604 4112.9 5
74.0059 104975.7 128
81.0448 4769.4 5
82.04 2212.2 2
83.0353 36643.1 44
83.0604 344738 421
84.0555 2021.8 2
85.0509 2975.1 3
85.076 9873.8 12
89.0168 637162.9 779
91.0325 11985.5 14
91.0539 2427.6 2
93.0196 9902 12
94.04 3551.7 4
96.0557 5046.3 6
98.0712 1901.1 2
99.0012 260523.2 318
101.0169 6093.2 7
108.0305 71988 88
108.0556 29736.3 36
109.051 5612.4 6
110.0462 72524.6 88
110.0712 6307.2 7
112.0868 8469.6 10
114.0121 407307.4 498
116.0276 24169 29
123.0664 7739.1 9
125.0822 262905.9 321
131.0275 2611.8 3
136.0618 27501.2 33
138.0123 16223.3 19
139.0074 4362.2 5
141.0104 97929.2 119
141.0229 43795.4 53
147.9969 5026.2 6
150.0775 70130.5 85
152.0282 4659.1 5
152.093 11692.8 14
155.0219 4406.1 5
156.0339 816153.2 999
158.0493 4250.2 5
166.0074 18147.9 22
168.0339 56753.8 69
170.0388 2168.2 2
171.0698 2826.2 3
180.0233 5424.8 6
182.0495 10779.9 13
183.0575 14765.7 18
198.0808 13470.2 16
226.0868 2948 3
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