ACCESSION: MSBNK-LCSB-LU086603
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_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 4338
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 8.299 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 2202003.875
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$SPLASH: splash10-0006-9800000000-5615a4c9e3ece356588d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.0107 C2H5S+ 1 61.0106 0.11
  65.0386 C5H5+ 1 65.0386 0.18
  79.0212 C2H7OS+ 1 79.0212 0.13
  79.9802 H2NO2S+ 1 79.9801 1.12
  92.0496 C6H6N+ 1 92.0495 1.37
  93.0336 C6H5O+ 1 93.0335 1.02
  93.0574 C6H7N+ 1 93.0573 0.71
  94.0652 C6H8N+ 1 94.0651 0.64
  106.0654 C7H8N+ 1 106.0651 2.15
  108.0444 C6H6NO+ 1 108.0444 0.3
  110.0602 C6H8NO+ 1 110.06 1.14
  111.0443 C6H7O2+ 1 111.0441 1.84
  134.0601 C8H8NO+ 1 134.06 0.37
  135.0679 C8H9NO+ 1 135.0679 0.39
  136.0758 C8H10NO+ 1 136.0757 0.75
  150.0549 C8H8NO2+ 1 150.055 -0.52
  152.0707 C8H10NO2+ 1 152.0706 0.43
  153.9594 C5NO3S+ 1 153.9593 0.22
  156.0113 C6H6NO2S+ 1 156.0114 -0.39
  198.0222 C8H8NO3S+ 1 198.0219 1.14
  215.0487 C8H11N2O3S+ 1 215.0485 0.96
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  61.0107 5409.1 11
  65.0386 38985.5 81
  79.0212 22721.2 47
  79.9802 2116.4 4
  92.0496 7469.8 15
  93.0336 43498.6 91
  93.0574 477324.1 999
  94.0652 92780.7 194
  106.0654 1921.2 4
  108.0444 92858.1 194
  110.0602 7140.4 14
  111.0443 2146.9 4
  134.0601 188178.6 393
  135.0679 43471.2 90
  136.0758 176985 370
  150.0549 12810.8 26
  152.0707 7259.5 15
  153.9594 6421.8 13
  156.0113 15835.8 33
  198.0222 63898.2 133
  215.0487 8249.6 17
//