ACCESSION: MSBNK-LCSB-LU108256
RECORD_TITLE: 4-[(3-oxobutanoyl)amino]benzenesulfonate; 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 1082
COMMENT: DATASET 20200303_ENTACT_RP_MIX507
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 1016
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 1015
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 4-[(3-oxobutanoyl)amino]benzenesulfonate
CH$NAME: 4-(3-Oxobutanamido)benzenesulfonic acid
CH$NAME: 4-(3-oxobutanoylamino)benzenesulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₁NO₅S
CH$EXACT_MASS: 257.0358
CH$SMILES: CC(=O)CC(=O)NC1=CC=C(C=C1)S(O)(=O)=O
CH$IUPAC: InChI=1S/C10H11NO5S/c1-7(12)6-10(13)11-8-2-4-9(5-3-8)17(14,15)16/h2-5H,6H2,1H3,(H,11,13)(H,14,15,16)
CH$LINK: CAS 6199-95-7
CH$LINK: PUBCHEM CID:172537
CH$LINK: INCHIKEY GRLSWESXIFWOBF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 150743

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 3.763 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 198.9363
MS$FOCUSED_ION: PRECURSOR_M/Z 256.0285
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1713615.262939
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$SPLASH: splash10-004i-9400000000-ed60aa1721803f47a793
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0345 C3H5O- 1 57.0346 -0.75
  78.035 C5H4N- 1 78.0349 0.75
  79.9574 O3S- 1 79.9574 0.4
  80.9651 HO3S- 1 80.9652 -0.94
  106.0299 C6H4NO- 2 106.0298 0.33
  107.0378 C6H5NO- 1 107.0377 0.92
  108.0456 C6H6NO- 1 108.0455 0.73
  118.0299 C7H4NO- 2 118.0298 0.45
  134.0249 C7H4NO2- 2 134.0248 0.74
  170.9997 C6H5NO3S- 1 170.9996 0.83
  172.0076 C6H6NO3S- 1 172.0074 1.01
  197.9867 C7H4NO4S- 1 197.9867 0.4
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  57.0345 9624.1 20
  78.035 139299.4 299
  79.9574 464264.4 999
  80.9651 12044.4 25
  106.0299 67830.4 145
  107.0378 33378.8 71
  108.0456 13121.9 28
  118.0299 5714 12
  134.0249 93342.6 200
  170.9997 21802.7 46
  172.0076 27392.7 58
  197.9867 40196.9 86
//