ACCESSION: MSBNK-LCSB-LU086656
RECORD_TITLE: 4`-Sulfamylacetanilide; LC-ESI-QFT; MS2; CE: 90; 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 2064
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 4523639.646729
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$SPLASH: splash10-002f-9100000000-43029f0dfcd427cb263d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9706 NOS- 1 61.9706 -0.03
  63.9625 O2S- 1 63.9624 0.37
  68.0144 C3H2NO- 1 68.0142 2.64
  77.9656 NO2S- 1 77.9655 0.48
  78.9734 HNO2S- 1 78.9733 0.55
  79.9812 H2NO2S- 1 79.9812 0.44
  80.9652 HO3S- 1 80.9652 0.15
  82.0299 C4H4NO- 1 82.0298 0.3
  90.0349 C6H4N- 1 90.0349 -0.78
  91.0428 C6H5N- 1 91.0427 0.65
  92.0506 C6H6N- 1 92.0506 0.31
  93.0346 C6H5O- 1 93.0346 0.36
  93.9605 NO3S- 1 93.9604 0.3
  94.0299 C5H4NO- 1 94.0298 0.35
  96.009 C4H2NO2- 1 96.0091 -0.76
  106.0299 C6H4NO- 1 106.0298 0.43
  106.0537 C6H6N2- 1 106.0536 0.09
  107.0377 C6H5NO- 1 107.0377 0.51
  118.0299 C7H4NO- 1 118.0298 0.37
  122.0248 C6H4NO2- 1 122.0248 0.16
  123.0326 C6H5NO2- 1 123.0326 0.06
  133.0407 C7H5N2O- 1 133.0407 -0.1
  133.0533 C8H7NO- 1 133.0533 -0.24
  134.0248 C7H4NO2- 1 134.0248 0.31
  134.0612 C8H8NO- 1 134.0611 0.82
  136.0403 C7H6NO2- 1 136.0404 -0.66
  149.0483 C8H7NO2- 1 149.0482 0.47
  150.0196 C7H4NO3- 1 150.0197 -0.17
  153.9968 C6H4NO2S- 1 153.9968 0.04
  155.0043 C6H5NO2S- 1 155.0046 -2.01
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  61.9706 135030.3 162
  63.9625 102498 123
  68.0144 2938.1 3
  77.9656 365914.4 440
  78.9734 205405.4 247
  79.9812 80084.4 96
  80.9652 8853.9 10
  82.0299 3190.7 3
  90.0349 10832.5 13
  91.0428 57204 68
  92.0506 829409.8 999
  93.0346 8985.2 10
  93.9605 70560.1 84
  94.0299 31383.8 37
  96.009 5290.8 6
  106.0299 13473 16
  106.0537 13470.5 16
  107.0377 41441.6 49
  118.0299 86432.4 104
  122.0248 59470.2 71
  123.0326 3040.4 3
  133.0407 7731.2 9
  133.0533 20122.5 24
  134.0248 45173.1 54
  134.0612 35210.7 42
  136.0403 17264.7 20
  149.0483 12902.8 15
  150.0196 3182.5 3
  153.9968 3289.7 3
  155.0043 3951.9 4
//