ACCESSION: MSBNK-LCSB-LU063604
RECORD_TITLE: Sulfisoxazole; LC-ESI-QFT; MS2; CE: 60; 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 636
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 6522
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6521
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Sulfisoxazole
CH$NAME: 4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H13N3O3S
CH$EXACT_MASS: 267.0678
CH$SMILES: CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C
CH$IUPAC: InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3
CH$LINK: CAS
127-69-5
CH$LINK: CHEBI
102484
CH$LINK: KEGG
C07318
CH$LINK: PUBCHEM
CID:5344
CH$LINK: INCHIKEY
NHUHCSRWZMLRLA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5151
AC$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 60
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$CHROMATOGRAPHY: RETENTION_TIME 12.458 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 268.075
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 16537660.375
MS$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$SPLASH: splash10-0a4i-6900000000-9bca1fda103f8f05b3bd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.88
53.0386 C4H5+ 1 53.0386 0.58
54.0338 C3H4N+ 1 54.0338 0.28
55.0178 C3H3O+ 1 55.0178 -0.1
58.0651 C3H8N+ 1 58.0651 -0.05
61.0106 C2H5S+ 1 61.0106 -0.33
62.0184 C2H6S+ 1 62.0185 -1.08
65.0386 C5H5+ 1 65.0386 -0.37
67.0178 C4H3O+ 1 67.0178 -0.69
67.0417 C4H5N+ 1 67.0417 0.02
68.0494 C4H6N+ 1 68.0495 -0.59
69.0335 C4H5O+ 1 69.0335 -0.43
70.065 C4H8N+ 1 70.0651 -1.18
71.0603 C3H7N2+ 1 71.0604 -0.61
72.0443 C3H6NO+ 1 72.0444 -0.66
78.0338 C5H4N+ 1 78.0338 -0.52
79.0178 C5H3O+ 1 79.0178 0.09
79.0542 C6H7+ 1 79.0542 -0.79
80.0494 C5H6N+ 1 80.0495 -0.59
80.0576 CH8N2O2+ 1 80.058 -4.98
82.0287 C4H4NO+ 1 82.0287 -0.54
83.0493 C5H7O+ 1 83.0491 1.78
85.076 C4H9N2+ 1 85.076 -0.2
86.06 C4H8NO+ 1 86.06 -0.46
92.0495 C6H6N+ 2 92.0495 -0.18
93.0574 C6H7N+ 2 93.0573 0.83
94.0651 C6H8N+ 2 94.0651 -0.78
95.0366 C5H5NO+ 1 95.0366 0.21
95.0604 C5H7N2+ 1 95.0604 0.72
96.0444 C5H6NO+ 1 96.0444 -0.32
106.0652 C7H8N+ 2 106.0651 0.27
107.0685 C2H9N3O2+ 1 107.0689 -4.24
108.0443 C6H6NO+ 1 108.0444 -0.43
109.0522 C6H7NO+ 1 109.0522 -0.39
110.06 C6H8NO+ 1 110.06 -0.14
112.0633 C5H8N2O+ 1 112.0631 1.25
113.0709 C5H9N2O+ 1 113.0709 -0.41
120.0556 C6H6N3+ 3 120.0556 0.1
124.0758 C7H10NO+ 1 124.0757 1.24
134.0602 C8H8NO+ 2 134.06 1.07
135.063 C3H9N3O3+ 1 135.0638 -5.96
140.0162 C6H6NOS+ 1 140.0165 -1.59
156.0113 C6H6NO2S+ 1 156.0114 -0.5
162.0549 C9H8NO2+ 1 162.055 -0.27
163.0581 C10H11S+ 1 163.0576 3.37
173.0143 C6H7NO3S+ 2 173.0141 0.86
180.0655 C9H10NO3+ 1 180.0655 0
181.0689 C10H13OS+ 2 181.0682 4.12
194.0814 C10H12NO3+ 1 194.0812 1.21
195.085 C9H13N3S+ 1 195.0825 12.93
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
53.0022 8378.9 4
53.0386 18015.6 10
54.0338 18040.7 10
55.0178 126181 72
58.0651 13832.3 7
61.0106 3410 1
62.0184 20515.2 11
65.0386 478053.2 275
67.0178 6411.1 3
67.0417 3517.2 2
68.0494 459489.8 264
69.0335 17094.7 9
70.065 10402.3 5
71.0603 219128.7 126
72.0443 33577.8 19
78.0338 30041 17
79.0178 46362.8 26
79.0542 8940.5 5
80.0494 88023.3 50
80.0576 5032.6 2
82.0287 8260.5 4
83.0493 2388.4 1
85.076 21326.1 12
86.06 14796.6 8
92.0495 1292813.5 744
93.0574 8437.2 4
94.0651 2861.7 1
95.0366 11565.6 6
95.0604 6965.8 4
96.0444 217748.6 125
106.0652 627186.1 360
107.0685 446069.6 256
108.0443 1735659 999
109.0522 14750.1 8
110.06 457475 263
112.0633 6462.6 3
113.0709 640330.3 368
120.0556 45273.5 26
124.0758 9070.7 5
134.0602 7058.5 4
135.063 5492.6 3
140.0162 13892.4 7
156.0113 153184.7 88
162.0549 20137.1 11
163.0581 23045.1 13
173.0143 3023.1 1
180.0655 184604.9 106
181.0689 225624.6 129
194.0814 2746 1
195.085 4934.9 2
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