ACCESSION: MSBNK-LCSB-LU086605
RECORD_TITLE: 4`-Sulfamylacetanilide; LC-ESI-QFT; MS2; CE: 75; 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 4325
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4321
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 1211738.375
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: splash10-0006-9000000000-ab130cd9fe862a4f6d4b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.44
55.0542 C4H7+ 1 55.0542 0.12
61.0106 C2H5S+ 1 61.0106 -0.2
63.9976 CH4OS+ 1 63.9977 -2.59
65.0386 C5H5+ 1 65.0386 -0.29
66.0463 C5H6+ 1 66.0464 -0.79
79.0212 C2H7OS+ 1 79.0212 -0.26
79.0542 C6H7+ 1 79.0542 -0.67
79.9801 H2NO2S+ 1 79.9801 0.16
80.0494 C5H6N+ 1 80.0495 -1.2
92.0495 C6H6N+ 1 92.0495 -0.12
93.0573 C6H7N+ 1 93.0573 0.3
94.0651 C6H8N+ 1 94.0651 0.24
95.0492 C6H7O+ 1 95.0491 0.16
105.0446 C6H5N2+ 2 105.0447 -0.83
106.0651 C7H8N+ 1 106.0651 -0.15
108.0444 C6H6NO+ 1 108.0444 -0.27
110.06 C6H8NO+ 1 110.06 -0.25
134.06 C8H8NO+ 1 134.06 -0.55
136.0757 C8H10NO+ 1 136.0757 0.3
153.9593 C5NO3S+ 1 153.9593 -0.28
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
53.0386 2880.4 4
55.0542 2333.4 3
61.0106 5562.2 8
63.9976 1836.7 2
65.0386 117884.9 176
66.0463 7516.9 11
79.0212 25703.1 38
79.0542 5712 8
79.9801 5657.4 8
80.0494 2897.9 4
92.0495 25027.5 37
93.0573 666407.1 999
94.0651 133217.8 199
95.0492 7099.5 10
105.0446 2719.2 4
106.0651 4784.9 7
108.0444 38448.1 57
110.06 10057.7 15
134.06 12187.4 18
136.0757 6964.6 10
153.9593 2155.9 3
//
