ACCESSION: MSBNK-LCSB-LU063601
RECORD_TITLE: Sulfisoxazole; LC-ESI-QFT; MS2; CE: 15; 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 6555
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6553
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 15
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$FOCUSED_ION: PRECURSOR_INTENSITY 18257123.375
MS$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$SPLASH: splash10-0a4i-0920000000-faea16eb562cbf8d291f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 -0.02
68.0494 C4H6N+ 1 68.0495 -0.92
70.065 C4H8N+ 1 70.0651 -2.16
71.0603 C3H7N2+ 1 71.0604 -1.47
86.06 C4H8NO+ 1 86.06 -0.37
92.0492 C6H6N+ 2 92.0495 -2.92
94.0651 C6H8N+ 2 94.0651 -0.46
95.0605 C5H7N2+ 1 95.0604 0.88
96.0443 C5H6NO+ 1 96.0444 -0.95
106.0651 C7H8N+ 2 106.0651 -0.16
107.0684 C2H9N3O2+ 1 107.0689 -4.81
108.0443 C6H6NO+ 1 108.0444 -0.71
110.0599 C6H8NO+ 1 110.06 -0.84
111.0552 C5H7N2O+ 1 111.0553 -0.36
112.0634 C5H8N2O+ 1 112.0631 2.27
113.0709 C5H9N2O+ 1 113.0709 -0.68
140.0163 C6H6NOS+ 1 140.0165 -1.26
156.0113 C6H6NO2S+ 1 156.0114 -0.59
162.0551 C9H8NO2+ 1 162.055 1.05
163.0583 C10H11S+ 1 163.0576 4.58
173.0141 C6H7NO3S+ 1 173.0141 -0.19
174.0219 C6H8NO3S+ 1 174.0219 -0.18
175.017 C5H7N2O3S+ 2 175.0172 -1.1
180.0652 C9H10NO3+ 1 180.0655 -1.52
181.0689 C10H13OS+ 2 181.0682 4.29
251.0488 C11H11N2O3S+ 1 251.0485 1.28
268.075 C11H14N3O3S+ 1 268.075 -0.22
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
65.0386 5507.3 1
68.0494 19058.5 5
70.065 5764.9 1
71.0603 4670 1
86.06 75016.2 22
92.0492 43061.2 12
94.0651 8330.5 2
95.0605 11316.7 3
96.0443 10079.1 2
106.0651 544564.5 161
107.0684 394558.7 116
108.0443 131260.2 38
110.0599 4173.3 1
111.0552 4060.2 1
112.0634 6619.9 1
113.0709 1902157.8 563
140.0163 21361.5 6
156.0113 3369731.8 999
162.0551 5662.2 1
163.0583 4821.3 1
173.0141 8514.9 2
174.0219 16231.4 4
175.017 5726.2 1
180.0652 25232.7 7
181.0689 30834.5 9
251.0488 3503.9 1
268.075 1992627.6 590
//
