ACCESSION: MSBNK-LCSB-LU086653
RECORD_TITLE: 4`-Sulfamylacetanilide; LC-ESI-QFT; MS2; CE: 45; 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_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 2055
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2051
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 8.232 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 204.124
MS$FOCUSED_ION: PRECURSOR_M/Z 213.0339
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2178925.894531
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$SPLASH: splash10-01u0-6920000000-347de1e38359e5ee25fc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9706 NOS- 1 61.9706 -0.46
  63.9625 O2S- 1 63.9624 0.61
  77.9655 NO2S- 1 77.9655 0.19
  78.9734 HNO2S- 1 78.9733 0.16
  79.9573 O3S- 1 79.9574 -0.25
  79.9811 H2NO2S- 1 79.9812 -0.33
  80.9653 HO3S- 1 80.9652 0.8
  92.0506 C6H6N- 1 92.0506 -0.03
  93.9604 NO3S- 1 93.9604 0.06
  94.0299 C5H4NO- 1 94.0298 0.75
  106.0298 C6H4NO- 1 106.0298 -0.36
  106.0537 C6H6N2- 1 106.0536 0.09
  107.0377 C6H5NO- 1 107.0377 0.51
  107.0615 C6H7N2- 1 107.0615 0.1
  118.0299 C7H4NO- 1 118.0298 0.56
  122.0247 C6H4NO2- 1 122.0248 -0.03
  133.0409 C7H5N2O- 1 133.0407 0.93
  133.0533 C8H7NO- 1 133.0533 -0.35
  134.0612 C8H8NO- 1 134.0611 0.14
  136.0403 C7H6NO2- 1 136.0404 -0.88
  148.0641 C8H8N2O- 1 148.0642 -0.83
  149.0482 C8H7NO2- 1 149.0482 -0.25
  149.072 C8H9N2O- 1 149.072 -0.08
  150.0197 C7H4NO3- 1 150.0197 0.34
  150.056 C8H8NO2- 1 150.0561 -0.33
  164.0362 C8H6NO3- 1 164.0353 5.45
  171.0234 C6H7N2O2S- 1 171.0234 0.29
  172.0073 C6H6NO3S- 1 172.0074 -0.45
  181.9919 C7H4NO3S- 1 181.9917 1.08
  197.0151 C8H7NO3S- 1 197.0152 -0.72
  213.034 C8H9N2O3S- 1 213.0339 0.17
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  61.9706 4056 8
  63.9625 9052.6 18
  77.9655 473784.1 944
  78.9734 81596.8 162
  79.9573 5180.5 10
  79.9811 31189.5 62
  80.9653 2737.6 5
  92.0506 133102.1 265
  93.9604 28342 56
  94.0299 15913 31
  106.0298 5120.1 10
  106.0537 102204.4 203
  107.0377 3149.6 6
  107.0615 9714.9 19
  118.0299 2058.6 4
  122.0247 36380.2 72
  133.0409 5524.2 11
  133.0533 16908.5 33
  134.0612 501002.6 999
  136.0403 9801.2 19
  148.0641 3744.8 7
  149.0482 51538.7 102
  149.072 205052.7 408
  150.0197 4939.1 9
  150.056 5969 11
  164.0362 2098.3 4
  171.0234 131318.2 261
  172.0073 4294.5 8
  181.9919 2855.8 5
  197.0151 5788.4 11
  213.034 321091.3 640
//