ACCESSION: MSBNK-LCSB-LU086651
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_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 2065
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2062
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 8.232 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 4177284.514648
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$SPLASH: splash10-03di-0190000000-926f252c4d445c709209
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.9655 NO2S- 1 77.9655 -0.3
  78.9733 HNO2S- 1 78.9733 -1
  79.9573 O3S- 1 79.9574 -0.92
  79.9814 H2NO2S- 1 79.9812 2.34
  92.0505 C6H6N- 1 92.0506 -1.27
  106.0536 C6H6N2- 1 106.0536 -0.35
  133.0536 C8H7NO- 1 133.0533 2.28
  134.0611 C8H8NO- 1 134.0611 0.02
  149.0481 C8H7NO2- 1 149.0482 -1.07
  149.072 C8H9N2O- 1 149.072 -0.49
  171.0233 C6H7N2O2S- 1 171.0234 -0.24
  197.0152 C8H7NO3S- 1 197.0152 -0.02
  213.0339 C8H9N2O3S- 1 213.0339 -0.4
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  77.9655 268177.6 89
  78.9733 8147.3 2
  79.9573 5507.7 1
  79.9814 5629.3 1
  92.0505 5397.1 1
  106.0536 16401.3 5
  133.0536 6477.4 2
  134.0611 228313.1 75
  149.0481 11018.3 3
  149.072 203266.8 67
  171.0233 124811.5 41
  197.0152 6670.4 2
  213.0339 3007181.8 999
//