ACCESSION: MSBNK-LCSB-LU086602
RECORD_TITLE: 4`-Sulfamylacetanilide; LC-ESI-QFT; MS2; CE: 30; 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 4355
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4352
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 8.293 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 1423192
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$SPLASH: splash10-000b-1900000000-b167209f7c08095c0f1a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.0107 C2H5S+ 1 61.0106 0.94
  65.0387 C5H5+ 1 65.0386 2.25
  79.0212 C2H7OS+ 1 79.0212 -0.54
  93.0336 C6H5O+ 1 93.0335 1.08
  93.0574 C6H7N+ 1 93.0573 0.61
  94.0651 C6H8N+ 1 94.0651 -0.11
  108.0444 C6H6NO+ 1 108.0444 0.34
  126.0106 CH6N2O3S+ 1 126.0094 9.72
  134.0601 C8H8NO+ 1 134.06 0.42
  135.0679 C8H9NO+ 1 135.0679 0.44
  136.0758 C8H10NO+ 1 136.0757 0.57
  137.9641 C5NO2S+ 1 137.9644 -2.23
  148.0632 C8H8N2O+ 1 148.0631 0.31
  150.0551 C8H8NO2+ 1 150.055 0.68
  152.0709 C8H10NO2+ 1 152.0706 1.71
  156.0113 C6H6NO2S+ 1 156.0114 -0.73
  166.9674 C6HNO3S+ 1 166.9672 1.62
  198.022 C8H8NO3S+ 1 198.0219 0.52
  215.0485 C8H11N2O3S+ 1 215.0485 0.01
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  61.0107 2528.7 6
  65.0387 3171.1 8
  79.0212 12926.1 33
  93.0336 6737.3 17
  93.0574 121194.3 317
  94.0651 17153.3 44
  108.0444 56687.6 148
  126.0106 3948.6 10
  134.0601 120683.4 315
  135.0679 55509 145
  136.0758 205722.8 538
  137.9641 4503.2 11
  148.0632 3896.4 10
  150.0551 29639.5 77
  152.0709 9554.5 25
  156.0113 15227.3 39
  166.9674 1920.1 5
  198.022 381779 999
  215.0485 94536.4 247
//