ACCESSION: MSBNK-LCSB-LU063603
RECORD_TITLE: Sulfisoxazole; LC-ESI-QFT; MS2; CE: 45; 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 6549
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6547
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 14962071.4375
MS$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$SPLASH: splash10-0a4i-3900000000-0816830ad9f3e99d32aa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.81
53.0385 C4H5+ 1 53.0386 -0.64
54.0338 C3H4N+ 1 54.0338 0.14
55.0178 C3H3O+ 1 55.0178 -0.17
58.0651 C3H8N+ 1 58.0651 -0.12
61.0107 C2H5S+ 1 61.0106 1.36
62.0184 C2H6S+ 1 62.0185 -0.65
65.0385 C5H5+ 1 65.0386 -0.61
67.0178 C4H3O+ 1 67.0178 -0.01
67.0416 C4H5N+ 1 67.0417 -0.89
68.0494 C4H6N+ 1 68.0495 -0.59
69.0334 C4H5O+ 1 69.0335 -0.65
70.0287 C3H4NO+ 1 70.0287 -0.31
70.0651 C4H8N+ 1 70.0651 0.34
71.0603 C3H7N2+ 1 71.0604 -0.51
72.0443 C3H6NO+ 1 72.0444 -0.98
78.0338 C5H4N+ 1 78.0338 -0.52
79.0178 C5H3O+ 1 79.0178 -0.97
79.0542 C6H7+ 1 79.0542 -0.11
80.0494 C5H6N+ 1 80.0495 -1.26
82.0287 C4H4NO+ 1 82.0287 -0.17
85.076 C4H9N2+ 1 85.076 -0.65
86.06 C4H8NO+ 1 86.06 0.08
92.0495 C6H6N+ 2 92.0495 -0.18
93.0573 C6H7N+ 2 93.0573 0.09
94.0651 C6H8N+ 2 94.0651 -0.38
95.0366 C5H5NO+ 1 95.0366 -0.11
95.0603 C5H7N2+ 1 95.0604 -0.65
96.0444 C5H6NO+ 1 96.0444 -0.32
106.0651 C7H8N+ 2 106.0651 0.2
107.0685 C2H9N3O2+ 1 107.0689 -4.31
108.0443 C6H6NO+ 1 108.0444 -0.43
109.0522 C6H7NO+ 1 109.0522 -0.25
110.06 C6H8NO+ 1 110.06 -0.07
112.0631 C5H8N2O+ 1 112.0631 0.29
113.0709 C5H9N2O+ 1 113.0709 -0.41
120.0556 C6H6N3+ 3 120.0556 -0.35
124.076 C7H10NO+ 1 124.0757 2.22
140.0164 C6H6NOS+ 1 140.0165 -0.71
156.0113 C6H6NO2S+ 1 156.0114 -0.4
162.0552 C9H8NO2+ 1 162.055 1.52
163.0581 C10H11S+ 1 163.0576 2.99
173.0142 C6H7NO3S+ 1 173.0141 0.33
174.0217 C6H8NO3S+ 1 174.0219 -1.14
175.0172 C5H7N2O3S+ 2 175.0172 0.12
180.0655 C9H10NO3+ 1 180.0655 -0.17
181.069 C10H13OS+ 2 181.0682 4.37
194.0814 C10H12NO3+ 1 194.0812 1.29
195.0849 C9H13N3S+ 1 195.0825 12.23
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
53.0022 6240.7 3
53.0385 18634.2 9
54.0338 13003.7 6
55.0178 63986.4 34
58.0651 11069.6 5
61.0107 3622.5 1
62.0184 25974.9 13
65.0385 107921 57
67.0178 4184.2 2
67.0416 2982.6 1
68.0494 420190.3 225
69.0334 27988.6 14
70.0287 3035.9 1
70.0651 6459.6 3
71.0603 184274.5 98
72.0443 28319.6 15
78.0338 42003.4 22
79.0178 52130.9 27
79.0542 3195.2 1
80.0494 17676.7 9
82.0287 9782.5 5
85.076 15425.4 8
86.06 40037 21
92.0495 804516.9 431
93.0573 8478.9 4
94.0651 5305.5 2
95.0366 10559.4 5
95.0603 8030.7 4
96.0444 200012.9 107
106.0651 616725.8 330
107.0685 452640.3 242
108.0443 1864657.1 999
109.0522 6840.2 3
110.06 245738.8 131
112.0631 10170.7 5
113.0709 1709547.5 915
120.0556 52776 28
124.076 4346.3 2
140.0164 21289.8 11
156.0113 1034175.8 554
162.0552 13520.1 7
163.0581 18571.1 9
173.0142 8688.5 4
174.0217 3770.1 2
175.0172 3281.7 1
180.0655 144407.6 77
181.069 165837.4 88
194.0814 3158.8 1
195.0849 4171.5 2
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