ACCESSION: MSBNK-LCSB-LU086601
RECORD_TITLE: 4`-Sulfamylacetanilide; 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 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 4341
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4339
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 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 8.299 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 215.0485
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 916089.6875
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: splash10-00kb-0930000000-fd0867c2557ef26368c7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0213 C2H7OS+ 1 79.0212 0.8
93.0337 C6H5O+ 1 93.0335 2.5
93.0573 C6H7N+ 1 93.0573 0.22
94.0652 C6H8N+ 1 94.0651 1.29
108.0444 C6H6NO+ 1 108.0444 0.22
134.0601 C8H8NO+ 1 134.06 0.37
135.0679 C8H9NO+ 1 135.0679 -0.06
136.0758 C8H10NO+ 1 136.0757 0.52
137.964 C5NO2S+ 1 137.9644 -2.81
150.0549 C8H8NO2+ 1 150.055 -0.11
152.0707 C8H10NO2+ 1 152.0706 0.93
156.0116 C6H6NO2S+ 1 156.0114 1.37
166.9671 C6HNO3S+ 1 166.9672 -0.2
173.0383 C6H9N2O2S+ 1 173.0379 2.45
198.0221 C8H8NO3S+ 1 198.0219 0.68
215.0486 C8H11N2O3S+ 1 215.0485 0.39
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
79.0213 3919.3 7
93.0337 2516.6 4
93.0573 34659 64
94.0652 3574.5 6
108.0444 27376.3 51
134.0601 53650.2 100
135.0679 35338.4 66
136.0758 146254.7 273
137.964 2635.8 4
150.0549 22772.1 42
152.0707 6248.5 11
156.0116 7357.7 13
166.9671 2426.5 4
173.0383 2700.1 5
198.0221 533261.6 999
215.0486 280108.4 524
//
