ACCESSION: MSBNK-LCSB-LU084906
RECORD_TITLE: Aziprotryne; LC-ESI-QFT; MS2; CE: 90; 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 9142
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9141
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 11394294.875
MS$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$SPLASH: splash10-014i-9100000000-be483247deb72d7666fe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0291 C2H3N2+ 1 55.0291 0.29
56.0495 C3H6N+ 1 56.0495 0.26
57.0322 CH3N3+ 1 57.0321 0.65
57.0448 C2H5N2+ 1 57.0447 0.6
58.0651 C3H8N+ 1 58.0651 0.19
58.995 C2H3S+ 1 58.995 -0.43
59.9903 CH2NS+ 1 59.9902 0.62
61.0107 C2H5S+ 1 61.0106 0.36
62.0059 CH4NS+ 1 62.0059 -0.17
67.0166 C2HN3+ 1 67.0165 0.77
67.0291 C3H3N2+ 1 67.0291 1.07
68.0243 C2H2N3+ 1 68.0243 -0.29
69.0447 C3H5N2+ 1 69.0447 -0.35
71.9902 C2H2NS+ 1 71.9902 -0.9
72.9981 C2H3NS+ 1 72.9981 -0.23
73.9933 CH2N2S+ 1 73.9933 -0.28
74.0059 C2H4NS+ 1 74.0059 -0.42
81.0195 C2HN4+ 1 81.0196 -1.03
81.0446 C4H5N2+ 1 81.0447 -1.1
82.04 C3H4N3+ 1 82.04 0.08
83.0352 C2H3N4+ 1 83.0352 0.07
83.0604 C4H7N2+ 1 83.0604 0.09
84.0557 C3H6N3+ 1 84.0556 0.78
84.9855 C2HN2S+ 1 84.9855 -0.41
85.9934 C2H2N2S+ 1 85.9933 1.3
87.0011 C2H3N2S+ 1 87.0011 -1.06
89.0168 C2H5N2S+ 1 89.0168 0.03
91.0542 C7H7+ 1 91.0542 -0.68
93.0196 C3HN4+ 1 93.0196 0.48
94.0401 C4H4N3+ 1 94.04 1.19
96.0559 C4H6N3+ 1 96.0556 2.42
99.0012 C3H3N2S+ 1 99.0011 0.11
101.0169 C3H5N2S+ 1 101.0168 1.1
108.0305 C3H2N5+ 1 108.0305 -0.03
109.0509 C4H5N4+ 1 109.0509 0.54
110.0462 C3H4N5+ 1 110.0461 0.74
114.0121 C3H4N3S+ 1 114.012 0.08
116.0276 C3H6N3S+ 1 116.0277 -0.95
123.0666 C5H7N4+ 1 123.0665 0.7
125.0828 C5H9N4+ 1 125.0822 5.27
126.0122 C4H4N3S+ 1 126.012 1.11
131.0274 C2H5N5S+ 1 131.026 10.34
136.0619 C5H6N5+ 1 136.0618 0.99
138.0126 C5H4N3S+ 1 138.012 3.74
141.0104 C3H3N5S+ 1 141.0104 0.09
141.023 C4H5N4S+ 1 141.0229 0.72
152.0284 C6H6N3S+ 1 152.0277 4.86
155.0222 C7HN5+ 1 155.0226 -2.72
156.0229 C3H4N6S+ 1 156.0213 10.64
156.0339 C4H6N5S+ 1 156.0338 0.55
168.0338 C5H6N5S+ 1 168.0338 -0.18
170.039 C4H6N6S+ 1 170.0369 12.54
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
55.0291 45423.3 31
56.0495 29809.7 20
57.0322 2772.8 1
57.0448 3195.8 2
58.0651 211582.1 148
58.995 8977.9 6
59.9903 5736.8 4
61.0107 3925.8 2
62.0059 86323.9 60
67.0166 5541.5 3
67.0291 11269.4 7
68.0243 1419441.5 999
69.0447 31223.8 21
71.9902 16123.3 11
72.9981 33460 23
73.9933 23218 16
74.0059 84661.3 59
81.0195 12208.8 8
81.0446 3584.9 2
82.04 7238.3 5
83.0352 30816.4 21
83.0604 27666.5 19
84.0557 2975.8 2
84.9855 13192.4 9
85.9934 2233.3 1
87.0011 3408 2
89.0168 103197.6 72
91.0542 2075.8 1
93.0196 83706.2 58
94.0401 15715.7 11
96.0559 5179.1 3
99.0012 189138 133
101.0169 4236.5 2
108.0305 129293.5 90
109.0509 23748.9 16
110.0462 18703.3 13
114.0121 38401.2 27
116.0276 2071.5 1
123.0666 9845.9 6
125.0828 2500.1 1
126.0122 2633.8 1
131.0274 2614.4 1
136.0619 3967.8 2
138.0126 13821 9
141.0104 86967.2 61
141.023 7092.2 4
152.0284 2373 1
155.0222 2856.5 2
156.0229 9334.7 6
156.0339 4856.4 3
168.0338 5460.1 3
170.039 3873.3 2
//
