ACCESSION: MSBNK-LCSB-LU086655
RECORD_TITLE: 4`-Sulfamylacetanilide; LC-ESI-QFT; MS2; CE: 75; 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 2022
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2020
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 4501190.392334
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$SPLASH: splash10-002f-9200000000-24a866819d4cf11beb5d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9706 NOS- 1 61.9706 -0.46
  63.9624 O2S- 1 63.9624 -0.22
  68.0141 C3H2NO- 1 68.0142 -1.14
  77.9656 NO2S- 1 77.9655 0.47
  78.9734 HNO2S- 1 78.9733 0.25
  79.9812 H2NO2S- 1 79.9812 0.19
  80.9652 HO3S- 1 80.9652 -0.21
  90.0349 C6H4N- 1 90.0349 -0.45
  91.0428 C6H5N- 1 91.0427 0.21
  92.0506 C6H6N- 1 92.0506 0.02
  93.0346 C6H5O- 1 93.0346 0.08
  93.9604 NO3S- 1 93.9604 -0.05
  94.0298 C5H4NO- 1 94.0298 -0.25
  96.0091 C4H2NO2- 1 96.0091 -0.06
  105.0459 C6H5N2- 1 105.0458 1.09
  106.0298 C6H4NO- 1 106.0298 0.07
  106.0536 C6H6N2- 1 106.0536 -0.34
  107.0377 C6H5NO- 1 107.0377 0.25
  107.0615 C6H7N2- 1 107.0615 0.34
  118.0298 C7H4NO- 1 118.0298 0.06
  122.0248 C6H4NO2- 1 122.0248 0.07
  123.0327 C6H5NO2- 1 123.0326 0.85
  133.0408 C7H5N2O- 1 133.0407 0.45
  133.0531 C8H7NO- 1 133.0533 -1.75
  134.0248 C7H4NO2- 1 134.0248 0.52
  134.0611 C8H8NO- 1 134.0611 0
  136.0404 C7H6NO2- 1 136.0404 -0.11
  148.0643 C8H8N2O- 1 148.0642 0.92
  149.0482 C8H7NO2- 1 149.0482 -0.15
  149.0721 C8H9N2O- 1 149.072 0.22
  150.0199 C7H4NO3- 1 150.0197 1.25
  153.9968 C6H4NO2S- 1 153.9968 -0.05
  155.0047 C6H5NO2S- 1 155.0046 0.65
  164.0355 C8H6NO3- 1 164.0353 0.84
  171.0237 C6H7N2O2S- 1 171.0234 1.98
  181.9916 C7H4NO3S- 1 181.9917 -0.5
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  61.9706 87956.5 104
  63.9624 55209.5 65
  68.0141 2237.1 2
  77.9656 461644.5 549
  78.9734 219853.2 261
  79.9812 89001.6 105
  80.9652 16923.7 20
  90.0349 5669.6 6
  91.0428 23266.2 27
  92.0506 839862 999
  93.0346 7241.4 8
  93.9604 122904 146
  94.0298 46346.5 55
  96.0091 5086 6
  105.0459 3588 4
  106.0298 13213.6 15
  106.0536 45181.1 53
  107.0377 41301 49
  107.0615 5860.1 6
  118.0298 57967.6 68
  122.0248 114015.3 135
  123.0327 4305.5 5
  133.0408 8569 10
  133.0531 14498.2 17
  134.0248 49577.8 58
  134.0611 142533.6 169
  136.0404 30236 35
  148.0643 3792.6 4
  149.0482 36486.2 43
  149.0721 12392.5 14
  150.0199 12875.8 15
  153.9968 7239.1 8
  155.0047 6979.8 8
  164.0355 2769.4 3
  171.0237 8726.3 10
  181.9916 4421.2 5
//