ACCESSION: MSBNK-LCSB-LU041205
RECORD_TITLE: Sulfaquinoxaline; 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 412
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7320
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7318
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Sulfaquinoxaline
CH$NAME: 4-amino-N-quinoxalin-2-ylbenzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H12N4O2S
CH$EXACT_MASS: 300.0681
CH$SMILES: NC1=CC=C(C=C1)S(=O)(=O)NC1=CN=C2C=CC=CC2=N1
CH$IUPAC: InChI=1S/C14H12N4O2S/c15-10-5-7-11(8-6-10)21(19,20)18-14-9-16-12-3-1-2-4-13(12)17-14/h1-9H,15H2,(H,17,18)
CH$LINK: CAS
59-40-5
CH$LINK: CHEBI
94719
CH$LINK: PUBCHEM
CID:5338
CH$LINK: INCHIKEY
NHZLNPMOSADWGC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5147
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 13.985 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 301.0754
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6432135.09375
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: splash10-0aou-9700000000-8ed60950128f8565908a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 2.35
53.0386 C4H5+ 1 53.0386 0.53
54.0339 C3H4N+ 1 54.0338 1.64
55.0179 C3H3O+ 1 55.0178 0.82
55.0543 C4H7+ 1 55.0542 0.87
56.0495 C3H6N+ 1 56.0495 1.13
63.0229 C5H3+ 1 63.0229 -0.65
65.0386 C5H5+ 1 65.0386 0.17
66.0339 C4H4N+ 1 66.0338 1.41
67.0178 C4H3O+ 1 67.0178 -0.18
67.0542 C5H7+ 1 67.0542 -0.76
68.0495 C4H6N+ 1 68.0495 0.25
69.0335 C4H5O+ 1 69.0335 0.06
74.0964 C4H12N+ 1 74.0964 -1
78.0338 C5H4N+ 1 78.0338 0.3
79.0179 C5H3O+ 1 79.0178 0.31
80.0495 C5H6N+ 1 80.0495 0.12
81.0336 C5H5O+ 1 81.0335 1.36
82.0288 C4H4NO+ 1 82.0287 0.33
83.0492 C5H7O+ 1 83.0491 1.27
90.0339 C6H4N+ 1 90.0338 0.68
91.0417 C6H5N+ 1 91.0417 0.03
92.0495 C6H6N+ 1 92.0495 0.54
93.0574 C6H7N+ 1 93.0573 1.55
94.0654 C6H8N+ 1 94.0651 2.68
95.0366 C5H5NO+ 2 95.0366 0.21
95.0492 C6H7O+ 2 95.0491 0.5
96.0445 C5H6NO+ 1 96.0444 1.03
102.0341 C7H4N+ 1 102.0338 2.34
107.0605 C6H7N2+ 1 107.0604 1.17
108.0444 C6H6NO+ 2 108.0444 0.54
109.0523 C6H7NO+ 2 109.0522 1.2
110.0601 C6H8NO+ 2 110.06 0.54
117.0448 C7H5N2+ 1 117.0447 1
118.0526 C7H6N2+ 1 118.0525 0.38
119.0605 C7H7N2+ 1 119.0604 0.86
120.0445 C7H6NO+ 2 120.0444 0.94
120.0557 C6H6N3+ 2 120.0556 0.85
124.0758 C7H10NO+ 2 124.0757 0.98
129.0448 C8H5N2+ 2 129.0447 0.48
130.0403 C7H4N3+ 2 130.04 2.16
131.0605 C8H7N2+ 2 131.0604 0.75
135.0551 C7H7N2O+ 1 135.0553 -1.72
144.0557 C8H6N3+ 2 144.0556 0.73
145.0634 C8H7N3+ 2 145.0634 -0.52
146.0714 C8H8N3+ 2 146.0713 0.65
147.0553 C8H7N2O+ 1 147.0553 0.39
156.0114 C6H6NO2S+ 2 156.0114 0.37
161.0711 C9H9N2O+ 1 161.0709 0.78
162.066 C8H8N3O+ 2 162.0662 -1.26
218.072 C14H8N3+ 2 218.0713 3.49
234.0896 C14H10N4+ 1 234.09 -1.85
235.0977 C14H11N4+ 1 235.0978 -0.32
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
53.0023 16170.1 7
53.0386 17240.4 8
54.0339 10650 5
55.0179 12992 6
55.0543 2535.7 1
56.0495 4953 2
63.0229 3952.9 1
65.0386 1804617.5 854
66.0339 2987.1 1
67.0178 3571.3 1
67.0542 3870.2 1
68.0495 221038.2 104
69.0335 18282.6 8
74.0964 2279.3 1
78.0338 25320.5 11
79.0179 38818 18
80.0495 435344.7 206
81.0336 3264.8 1
82.0288 7675.9 3
83.0492 6974.6 3
90.0339 15160.9 7
91.0417 4357.7 2
92.0495 2058170.9 974
93.0574 17658 8
94.0654 10984.3 5
95.0366 9231.2 4
95.0492 2835.1 1
96.0445 34634.4 16
102.0341 2992.7 1
107.0605 7374.1 3
108.0444 2109894 999
109.0523 20394.1 9
110.0601 628301 297
117.0448 22488.7 10
118.0526 188156.5 89
119.0605 11686.9 5
120.0445 4835 2
120.0557 36603.8 17
124.0758 23421.4 11
129.0448 80921.6 38
130.0403 13243.8 6
131.0605 4107.2 1
135.0551 3954.3 1
144.0557 28089.3 13
145.0634 23965.6 11
146.0714 353056.7 167
147.0553 159089 75
156.0114 25775.2 12
161.0711 7429.3 3
162.066 2400.5 1
218.072 3386.8 1
234.0896 2678.6 1
235.0977 8995.9 4
//
