ACCESSION: MSBNK-LCSB-LU063654
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 3067
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3065
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 12.443 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 266.0605
MS$FOCUSED_ION: PRECURSOR_M/Z 266.0605
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9607211.009766
MS$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$SPLASH: splash10-05fr-5900000000-657f72eea798a0355929
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0189 C3H3O- 1 55.0189 -1.39
61.9706 NOS- 1 61.9706 -0.18
63.9625 O2S- 1 63.9624 0.05
65.9986 C3NO- 1 65.9985 0.4
66.0349 C4H4N- 1 66.0349 -0.66
70.03 C3H4NO- 1 70.0298 2.34
77.9655 NO2S- 1 77.9655 0.19
78.035 C5H4N- 1 78.0349 0.73
78.9733 HNO2S- 1 78.9733 -0.32
79.9574 O3S- 1 79.9574 0.59
79.9812 H2NO2S- 1 79.9812 0.04
80.9652 HO3S- 1 80.9652 0.38
82.0299 C4H4NO- 1 82.0298 0.17
84.0455 C4H6NO- 1 84.0455 0.53
85.0295 C4H5O2- 1 85.0295 -0.58
90.0347 C6H4N- 2 90.0349 -2.25
91.0428 C6H5N- 2 91.0427 0.46
92.0506 C6H6N- 2 92.0506 0.03
93.9605 NO3S- 1 93.9604 0.63
94.0298 C5H4NO- 1 94.0298 -0.22
95.025 C4H3N2O- 1 95.0251 -0.68
107.0377 C6H5NO- 1 107.0377 0.01
107.0616 C6H7N2- 1 107.0615 1.17
108.0455 C6H6NO- 1 108.0455 0.11
109.0407 C5H5N2O- 1 109.0407 -0.6
110.0485 C5H6N2O- 1 110.0486 -0.97
117.0458 C7H5N2- 2 117.0458 -0.16
119.0615 C7H7N2- 1 119.0615 0.55
122.025 C6H4NO2- 1 122.0248 2.01
133.0407 C7H5N2O- 1 133.0407 0.08
140.0173 C6H6NOS- 1 140.0176 -1.98
144.0693 C9H8N2- 1 144.0693 0.23
155.0047 C6H5NO2S- 1 155.0046 0.21
156.0125 C6H6NO2S- 1 156.0125 0.22
157.0771 C10H9N2- 1 157.0771 -0.44
171.0234 C6H7N2O2S- 1 171.0234 0.12
172.0074 C6H6NO3S- 1 172.0074 -0.01
183.0237 C7H7N2O2S- 1 183.0234 1.98
221.039 C10H9N2O2S- 1 221.039 0.03
239.0496 C10H11N2O3S- 1 239.0496 -0.04
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
55.0189 20240 13
61.9706 54188.3 35
63.9625 683961 448
65.9986 3504.3 2
66.0349 13594.7 8
70.03 3527.9 2
77.9655 61044 39
78.035 3363.5 2
78.9733 103949.2 68
79.9574 21852.7 14
79.9812 284941.5 186
80.9652 5126.6 3
82.0299 34076 22
84.0455 59115.7 38
85.0295 8542.7 5
90.0347 2913 1
91.0428 20830.3 13
92.0506 245454.7 160
93.9605 49820.5 32
94.0298 9875.9 6
95.025 8735.8 5
107.0377 167198 109
107.0616 9796.7 6
108.0455 281452.6 184
109.0407 27776.5 18
110.0485 2764.3 1
117.0458 7911.6 5
119.0615 12005.9 7
122.025 2404.2 1
133.0407 14073.2 9
140.0173 3484.3 2
144.0693 5490.5 3
155.0047 42782.8 28
156.0125 707987.8 463
157.0771 36906.6 24
171.0234 1524988.1 999
172.0074 44290.8 29
183.0237 11398.3 7
221.039 57146.3 37
239.0496 234815.8 153
//
