ACCESSION: MSBNK-LCSB-LU086654
RECORD_TITLE: 4`-Sulfamylacetanilide; 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 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 2013
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2011
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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 4362435.846558
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$SPLASH: splash10-004l-9500000000-64afcd7a15ccff599de7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9706 NOS- 1 61.9706 -0.52
  63.9624 O2S- 1 63.9624 -0.58
  68.0142 C3H2NO- 1 68.0142 0.77
  77.9655 NO2S- 1 77.9655 0.08
  78.9734 HNO2S- 1 78.9733 0.05
  79.9575 O3S- 1 79.9574 1.32
  79.9812 H2NO2S- 1 79.9812 -0.19
  80.9652 HO3S- 1 80.9652 0.26
  90.035 C6H4N- 1 90.0349 0.32
  91.0427 C6H5N- 1 91.0427 -0.29
  92.0506 C6H6N- 1 92.0506 -0.22
  93.0345 C6H5O- 1 93.0346 -0.99
  93.9604 NO3S- 1 93.9604 -0.3
  94.0298 C5H4NO- 1 94.0298 -0.25
  96.0091 C4H2NO2- 1 96.0091 -0.54
  105.0457 C6H5N2- 1 105.0458 -0.87
  106.0298 C6H4NO- 1 106.0298 0
  106.0536 C6H6N2- 1 106.0536 -0.41
  107.0377 C6H5NO- 1 107.0377 -0.1
  107.0614 C6H7N2- 1 107.0615 -0.23
  118.0298 C7H4NO- 1 118.0298 -0.01
  122.0247 C6H4NO2- 1 122.0248 -0.18
  123.0325 C6H5NO2- 1 123.0326 -0.27
  133.0409 C7H5N2O- 1 133.0407 1.25
  133.0533 C8H7NO- 1 133.0533 -0.38
  134.0247 C7H4NO2- 1 134.0248 -0.39
  134.0611 C8H8NO- 1 134.0611 -0.12
  136.0404 C7H6NO2- 1 136.0404 -0.22
  148.0643 C8H8N2O- 1 148.0642 0.41
  149.0482 C8H7NO2- 1 149.0482 -0.35
  149.0719 C8H9N2O- 1 149.072 -0.8
  150.0195 C7H4NO3- 1 150.0197 -1.39
  150.056 C8H8NO2- 1 150.0561 -0.43
  153.9966 C6H4NO2S- 1 153.9968 -1.64
  155.0042 C6H5NO2S- 1 155.0046 -3.18
  164.0353 C8H6NO3- 1 164.0353 0
  171.0233 C6H7N2O2S- 1 171.0234 -0.16
  181.9916 C7H4NO3S- 1 181.9917 -0.92
  197.0025 C7H5N2O3S- 1 197.0026 -0.69
  213.0339 C8H9N2O3S- 1 213.0339 -0.23
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  61.9706 34259.5 52
  63.9624 27005.6 41
  68.0142 3991.6 6
  77.9655 646617.3 999
  78.9734 202160.7 312
  79.9575 5593 8
  79.9812 93785.9 144
  80.9652 17397.2 26
  90.035 2650.4 4
  91.0427 6533.8 10
  92.0506 560099.1 865
  93.0345 4414.4 6
  93.9604 110462.8 170
  94.0298 47152.3 72
  96.0091 9166.1 14
  105.0457 3065.7 4
  106.0298 11936.1 18
  106.0536 139597.3 215
  107.0377 23965.8 37
  107.0614 13026.6 20
  118.0298 25209.8 38
  122.0247 123854.3 191
  123.0325 6270.4 9
  133.0409 7057.7 10
  133.0533 20460 31
  134.0247 24968 38
  134.0611 431905.1 667
  136.0404 32206.9 49
  148.0643 6750 10
  149.0482 78984.9 122
  149.0719 87380.8 135
  150.0195 8473.8 13
  150.056 5385.3 8
  153.9966 4988.9 7
  155.0042 9855.9 15
  164.0353 3504.9 5
  171.0233 70038.6 108
  181.9916 10957.1 16
  197.0025 4105.8 6
  213.0339 43935.4 67
//