ACCESSION: MSBNK-LCSB-LU084905
RECORD_TITLE: Aziprotryne; 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 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 9212
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9210
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 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$CHROMATOGRAPHY: RETENTION_TIME 17.808 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 9600077.9375
MS$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$SPLASH: splash10-014i-9200000000-6f7ac2cb99be2fc73841
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0291 C2H3N2+ 1 55.0291 0.42
56.0495 C3H6N+ 1 56.0495 0.8
57.0321 CH3N3+ 1 57.0321 -0.15
57.0447 C2H5N2+ 1 57.0447 0.27
58.0652 C3H8N+ 1 58.0651 0.58
58.995 C2H3S+ 1 58.995 0.21
61.0107 C2H5S+ 1 61.0106 0.42
62.0059 CH4NS+ 1 62.0059 0.2
67.0165 C2HN3+ 1 67.0165 -0.14
67.0291 C3H3N2+ 1 67.0291 0.96
68.0243 C2H2N3+ 1 68.0243 0.05
69.0447 C3H5N2+ 1 69.0447 0.2
71.0604 C3H7N2+ 1 71.0604 0.37
71.9903 C2H2NS+ 1 71.9902 0.16
72.9981 C2H3NS+ 1 72.9981 -0.12
73.9934 CH2N2S+ 1 73.9933 0.65
74.0059 C2H4NS+ 1 74.0059 -0.42
81.0196 C2HN4+ 1 81.0196 0.28
81.0447 C4H5N2+ 1 81.0447 -0.63
82.04 C3H4N3+ 1 82.04 0.83
83.0353 C2H3N4+ 1 83.0352 0.71
83.0604 C4H7N2+ 1 83.0604 0.46
84.9856 C2HN2S+ 1 84.9855 0.76
85.9933 C2H2N2S+ 1 85.9933 -0.29
87.0011 C2H3N2S+ 1 87.0011 -0.88
89.0168 C2H5N2S+ 1 89.0168 0.55
91.0543 C7H7+ 1 91.0542 1.16
93.0196 C3HN4+ 1 93.0196 0.56
94.04 C4H4N3+ 1 94.04 0.78
96.0557 C4H6N3+ 1 96.0556 0.6
99.0012 C3H3N2S+ 1 99.0011 0.5
101.0169 C3H5N2S+ 1 101.0168 0.72
108.0305 C3H2N5+ 1 108.0305 0.32
109.0384 C3H3N5+ 1 109.0383 0.78
109.0509 C4H5N4+ 1 109.0509 0.54
110.0462 C3H4N5+ 1 110.0461 0.61
114.0121 C3H4N3S+ 1 114.012 0.42
116.0277 C3H6N3S+ 1 116.0277 -0.23
123.0666 C5H7N4+ 1 123.0665 0.58
125.0823 C5H9N4+ 1 125.0822 1.12
126.0122 C4H4N3S+ 1 126.012 1.54
131.0274 C2H5N5S+ 1 131.026 10.57
136.0617 C5H6N5+ 1 136.0618 -0.24
138.0122 C5H4N3S+ 1 138.012 1.31
141.0104 C3H3N5S+ 1 141.0104 0.41
141.0228 C4H5N4S+ 1 141.0229 -0.8
150.0777 C6H8N5+ 1 150.0774 1.88
152.0285 C6H6N3S+ 1 152.0277 5.17
155.0224 C7HN5+ 1 155.0226 -1.83
156.023 C3H4N6S+ 1 156.0213 11.33
156.0339 C4H6N5S+ 1 156.0338 0.26
168.034 C5H6N5S+ 1 168.0338 0.73
170.0389 C4H6N6S+ 1 170.0369 11.73
182.0489 C6H8N5S+ 1 182.0495 -3.48
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
55.0291 43021.9 33
56.0495 36943.1 28
57.0321 2281.8 1
57.0447 3510 2
58.0652 285619.8 221
58.995 4270.6 3
61.0107 4490.4 3
62.0059 94971.6 73
67.0165 3657.4 2
67.0291 7683.1 5
68.0243 1290724.8 999
69.0447 37223.3 28
71.0604 3251.9 2
71.9903 12147.9 9
72.9981 21885.8 16
73.9934 16768.7 12
74.0059 114421.3 88
81.0196 9336.1 7
81.0447 4830.6 3
82.04 5299.3 4
83.0353 39559.5 30
83.0604 59520.2 46
84.9856 6282.2 4
85.9933 3027.3 2
87.0011 4562.1 3
89.0168 249875.8 193
91.0543 3183.1 2
93.0196 55882.2 43
94.04 14704.4 11
96.0557 4853.3 3
99.0012 260568.1 201
101.0169 5075.1 3
108.0305 208235.4 161
109.0384 4642.5 3
109.0509 23921 18
110.0462 44026.1 34
114.0121 134318.9 103
116.0277 3293.1 2
123.0666 14470.8 11
125.0823 14152.3 10
126.0122 2417.8 1
131.0274 3061 2
136.0617 9220.9 7
138.0122 23308.5 18
141.0104 141917.1 109
141.0228 10488.2 8
150.0777 5986.9 4
152.0285 6060.9 4
155.0224 6454 4
156.023 20244.6 15
156.0339 32351.8 25
168.034 22343.6 17
170.0389 3800.4 2
182.0489 3798.9 2
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