ACCESSION: MSBNK-LCSB-LU086652
RECORD_TITLE: 4`-Sulfamylacetanilide; LC-ESI-QFT; MS2; CE: 30; 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 866
COMMENT: DATASET 20200303_ENTACT_RP_MIX501
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 2015
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2013
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 4'-Sulfamylacetanilide
CH$NAME: 4-Acetamidobenzenesulfonamide
CH$NAME: N-(4-sulfamoylphenyl)acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H10N2O3S
CH$EXACT_MASS: 214.0412
CH$SMILES: CC(=O)NC1=CC=C(C=C1)S(N)(=O)=O
CH$IUPAC: InChI=1S/C8H10N2O3S/c1-6(11)10-7-2-4-8(5-3-7)14(9,12)13/h2-5H,1H3,(H,10,11)(H2,9,12,13)
CH$LINK: CAS
121-61-9
CH$LINK: PUBCHEM
CID:8482
CH$LINK: INCHIKEY
PKOFBDHYTMYVGJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
8169
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 8.223 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 213.0339
MS$FOCUSED_ION: PRECURSOR_M/Z 213.0339
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3395457.450684
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: splash10-03di-2590000000-57f264611c1e8a86a000
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.9624 O2S- 1 63.9624 -0.7
77.9655 NO2S- 1 77.9655 0.17
78.9732 HNO2S- 1 78.9733 -1.68
79.9573 O3S- 1 79.9574 -0.78
79.9812 H2NO2S- 1 79.9812 0.67
92.0506 C6H6N- 1 92.0506 0.02
93.9604 NO3S- 1 93.9604 -0.13
94.0297 C5H4NO- 1 94.0298 -1.87
106.0536 C6H6N2- 1 106.0536 -0.27
107.0614 C6H7N2- 1 107.0615 -0.87
122.0249 C6H4NO2- 1 122.0248 1.39
133.0533 C8H7NO- 1 133.0533 0.08
134.0612 C8H8NO- 1 134.0611 0.11
136.0405 C7H6NO2- 1 136.0404 0.9
149.0483 C8H7NO2- 1 149.0482 0.57
149.072 C8H9N2O- 1 149.072 -0.39
150.056 C8H8NO2- 1 150.0561 -0.23
171.0234 C6H7N2O2S- 1 171.0234 0.02
172.0075 C6H6NO3S- 1 172.0074 0.87
197.0027 C7H5N2O3S- 1 197.0026 0.47
197.0153 C8H7NO3S- 1 197.0152 0.54
213.0339 C8H9N2O3S- 1 213.0339 -0.15
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
63.9624 3076.9 1
77.9655 415835.6 237
78.9732 22078.1 12
79.9573 9597.6 5
79.9812 8092.5 4
92.0506 16066.5 9
93.9604 8492.7 4
94.0297 4660.2 2
106.0536 48248.3 27
107.0614 4414.8 2
122.0249 9351.9 5
133.0533 5863.4 3
134.0612 394166.5 225
136.0405 2621.7 1
149.0483 30467.4 17
149.072 308295 175
150.056 3805.3 2
171.0234 195484.6 111
172.0075 3080.4 1
197.0027 3257.1 1
197.0153 6806.2 3
213.0339 1749952.2 999
//
