ACCESSION: MSBNK-LCSB-LU041206
RECORD_TITLE: Sulfaquinoxaline; 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 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 7297
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7295
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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 7321073.21875
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-9400000000-39851594dd231688bab0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.12
53.0386 C4H5+ 1 53.0386 0.32
54.0339 C3H4N+ 1 54.0338 1.78
55.0178 C3H3O+ 1 55.0178 -0.98
55.0543 C4H7+ 1 55.0542 1.78
56.0495 C3H6N+ 1 56.0495 0.51
63.0229 C5H3+ 1 63.0229 -1.07
65.0385 C5H5+ 1 65.0386 -0.54
66.0339 C4H4N+ 1 66.0338 0.95
67.0542 C5H7+ 1 67.0542 -0.53
68.0494 C4H6N+ 1 68.0495 -0.43
69.0335 C4H5O+ 1 69.0335 0.06
78.0338 C5H4N+ 1 78.0338 -0.48
79.0179 C5H3O+ 1 79.0178 0.12
80.0494 C5H6N+ 1 80.0495 -0.54
81.0335 C5H5O+ 1 81.0335 0.51
83.0491 C5H7O+ 1 83.0491 -0.48
90.0339 C6H4N+ 1 90.0338 1.19
91.0417 C6H5N+ 1 91.0417 0.95
92.0495 C6H6N+ 1 92.0495 -0.2
93.0572 C6H7N+ 1 93.0573 -0.91
94.0652 C6H8N+ 1 94.0651 0.41
95.0492 C6H7O+ 2 95.0491 0.74
96.0444 C5H6NO+ 2 96.0444 0.16
102.0339 C7H4N+ 1 102.0338 1.07
107.0604 C6H7N2+ 1 107.0604 -0.12
108.0444 C6H6NO+ 2 108.0444 -0.23
109.0522 C6H7NO+ 2 109.0522 0.08
110.06 C6H8NO+ 2 110.06 -0.09
117.0447 C7H5N2+ 1 117.0447 0.03
118.0525 C7H6N2+ 1 118.0525 -0.39
119.0605 C7H7N2+ 1 119.0604 0.67
120.0443 C7H6NO+ 2 120.0444 -0.59
120.0555 C6H6N3+ 2 120.0556 -1.05
124.0758 C7H10NO+ 2 124.0757 0.92
129.0447 C8H5N2+ 2 129.0447 -0.23
130.04 C7H4N3+ 2 130.04 0.05
135.0557 C7H7N2O+ 1 135.0553 3.03
144.0557 C8H6N3+ 2 144.0556 0.41
145.0633 C8H7N3+ 2 145.0634 -0.84
146.0712 C8H8N3+ 2 146.0713 -0.29
147.0553 C8H7N2O+ 1 147.0553 0.08
156.0113 C6H6NO2S+ 2 156.0114 -0.42
161.0708 C9H9N2O+ 1 161.0709 -0.92
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
53.0022 29619.6 9
53.0386 34590.5 11
54.0339 4415.4 1
55.0178 5578.5 1
55.0543 10468.3 3
56.0495 10443.3 3
63.0229 7663.1 2
65.0385 3047845 999
66.0339 6853.6 2
67.0542 7419.3 2
68.0494 76579.7 25
69.0335 7123.7 2
78.0338 11122.4 3
79.0179 12373.9 4
80.0494 827897.8 271
81.0335 5280 1
83.0491 14136.9 4
90.0339 26393.3 8
91.0417 17577.3 5
92.0495 1494804.6 489
93.0572 17090.4 5
94.0652 8521.4 2
95.0492 5323.9 1
96.0444 8258.7 2
102.0339 10517.1 3
107.0604 6204.8 2
108.0444 1377048.1 451
109.0522 8667.3 2
110.06 387942.9 127
117.0447 13160 4
118.0525 224637.2 73
119.0605 13407.7 4
120.0443 19830 6
120.0555 12537.1 4
124.0758 14967.1 4
129.0447 155784.8 51
130.04 58276.3 19
135.0557 3828.2 1
144.0557 8372.9 2
145.0633 6427.3 2
146.0712 153776.1 50
147.0553 164797 54
156.0113 3740.6 1
161.0708 16323.1 5
//
