ACCESSION: MSBNK-LCSB-LU108253
RECORD_TITLE: 4-[(3-oxobutanoyl)amino]benzenesulfonate; LC-ESI-QFT; MS2; CE: 45; 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 1005
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 1004
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 1817229.690186
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$SPLASH: splash10-0002-0900000000-bda9690f9092c061bbe2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0346 C3H5O- 1 57.0346 -0.21
  78.035 C5H4N- 1 78.0349 0.75
  79.9571 O3S- 1 79.9574 -3.51
  106.0298 C6H4NO- 2 106.0298 -0.39
  108.0454 C6H6NO- 1 108.0455 -0.4
  134.0248 C7H4NO2- 2 134.0248 0.17
  171.0002 C6H5NO3S- 1 170.9996 3.5
  172.0074 C6H6NO3S- 1 172.0074 0.3
  196.0075 C8H6NO3S- 1 196.0074 0.8
  197.9866 C7H4NO4S- 1 197.9867 -0.06
  214.0183 C8H8NO4S- 1 214.018 1.62
  238.0181 C10H8NO4S- 1 238.018 0.69
  256.0287 C10H10NO5S- 1 256.0285 0.67
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  57.0346 11115.7 9
  78.035 5596.2 4
  79.9571 23083.4 19
  106.0298 17241.3 14
  108.0454 4500.3 3
  134.0248 107079 88
  171.0002 8468.5 6
  172.0074 86967.5 71
  196.0075 14883.3 12
  197.9866 1210773 999
  214.0183 4859.4 4
  238.0181 6548.7 5
  256.0287 35153 29
//