ACCESSION: MSBNK-LCSB-LU063606
RECORD_TITLE: Sulfisoxazole; 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 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 6493
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6491
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 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$CHROMATOGRAPHY: RETENTION_TIME 12.458 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 17892562.40625
MS$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$SPLASH: splash10-066r-9400000000-c9619b1fb033dc0b4f65
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 1.24
53.0386 C4H5+ 1 53.0386 1.37
54.0339 C3H4N+ 1 54.0338 0.84
55.0179 C3H3O+ 1 55.0178 0.74
56.0495 C3H6N+ 1 56.0495 1.12
58.0651 C3H8N+ 1 58.0651 -0.38
61.0107 C2H5S+ 1 61.0106 0.36
62.0186 C2H6S+ 1 62.0185 1.38
63.0228 C5H3+ 1 63.0229 -1.7
65.0386 C5H5+ 1 65.0386 0.1
66.0338 C4H4N+ 1 66.0338 -0.15
67.0178 C4H3O+ 1 67.0178 -0.01
67.0417 C4H5N+ 1 67.0417 0.59
67.0541 C5H7+ 1 67.0542 -2.07
68.0495 C4H6N+ 1 68.0495 0.2
69.0335 C4H5O+ 1 69.0335 0.46
70.0287 C3H4NO+ 1 70.0287 -0.09
70.0651 C4H8N+ 1 70.0651 -0.1
71.0604 C3H7N2+ 1 71.0604 0.24
72.0445 C3H6NO+ 1 72.0444 1.03
78.0338 C5H4N+ 1 78.0338 -0.23
79.0178 C5H3O+ 1 79.0178 -0.49
79.0543 C6H7+ 1 79.0542 0.37
80.0495 C5H6N+ 1 80.0495 0.36
80.0575 CH8N2O2+ 1 80.058 -6.41
82.0287 C4H4NO+ 1 82.0287 -0.17
83.0492 C5H7O+ 1 83.0491 0.86
85.0761 C4H9N2+ 1 85.076 0.88
90.0339 C6H4N+ 2 90.0338 0.28
92.0495 C6H6N+ 2 92.0495 0.56
93.0574 C6H7N+ 2 93.0573 0.99
95.0492 C6H7O+ 1 95.0491 0.99
95.0605 C5H7N2+ 1 95.0604 1.04
96.0444 C5H6NO+ 1 96.0444 0.48
105.0448 C6H5N2+ 2 105.0447 0.77
106.0652 C7H8N+ 2 106.0651 0.78
107.0685 C2H9N3O2+ 1 107.0689 -3.59
108.0444 C6H6NO+ 1 108.0444 0.35
109.0523 C6H7NO+ 1 109.0522 1.22
110.0601 C6H8NO+ 1 110.06 0.62
113.0709 C5H9N2O+ 1 113.0709 -0.41
120.0444 C7H6NO+ 1 120.0444 -0.32
120.0556 C6H6N3+ 3 120.0556 -0.03
121.0478 C2H7N3O3+ 1 121.0482 -3.42
124.0759 C7H10NO+ 1 124.0757 1.73
134.0602 C8H8NO+ 2 134.06 1.19
135.0634 C3H9N3O3+ 1 135.0638 -3.59
140.0167 C6H6NOS+ 1 140.0165 1.47
162.0549 C9H8NO2+ 1 162.055 -0.17
163.0585 C10H11S+ 1 163.0576 5.33
180.0656 C9H10NO3+ 1 180.0655 0.6
181.069 C10H13OS+ 2 181.0682 4.88
194.0819 C10H12NO3+ 1 194.0812 3.96
195.0844 C9H13N3S+ 1 195.0825 9.72
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
53.0023 23155.5 10
53.0386 30867.9 14
54.0339 15940.1 7
55.0179 159133.8 74
56.0495 9284.5 4
58.0651 13940.4 6
61.0107 4677.5 2
62.0186 12897.6 6
63.0228 6686.1 3
65.0386 2121557.8 999
66.0338 6348.1 2
67.0178 2402.5 1
67.0417 4349.5 2
67.0541 2859.7 1
68.0495 248662.9 117
69.0335 3310.9 1
70.0287 2908.1 1
70.0651 5848.6 2
71.0604 66569.7 31
72.0445 16391.9 7
78.0338 13257.4 6
79.0178 7606.1 3
79.0543 76200.2 35
80.0495 567105.8 267
80.0575 39687.7 18
82.0287 2459.3 1
83.0492 8301.2 3
85.0761 10366.1 4
90.0339 4455.3 2
92.0495 978132.1 460
93.0574 6919 3
95.0492 30428.9 14
95.0605 5511.2 2
96.0444 50215.7 23
105.0448 9892.5 4
106.0652 412172.2 194
107.0685 303351.7 142
108.0444 867452.5 408
109.0523 6160.5 2
110.0601 238181.5 112
113.0709 36807.4 17
120.0444 12587.3 5
120.0556 7436.1 3
121.0478 9934.9 4
124.0759 7810.5 3
134.0602 28645.6 13
135.0634 25265.2 11
140.0167 5247.1 2
162.0549 9286.9 4
163.0585 13780.5 6
180.0656 91025.6 42
181.069 111545.5 52
194.0819 2891.8 1
195.0844 4155 1
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