ACCESSION: MSBNK-LCSB-LU108255
RECORD_TITLE: 4-[(3-oxobutanoyl)amino]benzenesulfonate; 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 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 1014
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 1013
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 1713905.097168
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$SPLASH: splash10-0059-5900000000-8add98b2e76631826aca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0345 C3H5O- 1 57.0346 -1.35
  78.0349 C5H4N- 1 78.0349 0.07
  79.9574 O3S- 1 79.9574 -0.07
  80.965 HO3S- 1 80.9652 -2.64
  95.0138 C5H3O2- 1 95.0139 -0.87
  106.0298 C6H4NO- 2 106.0298 0.04
  107.0377 C6H5NO- 1 107.0377 0.27
  108.0455 C6H6NO- 1 108.0455 -0.33
  118.03 C7H4NO- 2 118.0298 1.1
  134.0248 C7H4NO2- 2 134.0248 0.17
  170.9997 C6H5NO3S- 1 170.9996 0.65
  172.0074 C6H6NO3S- 1 172.0074 0.12
  196.0069 C8H6NO3S- 1 196.0074 -2.63
  197.9867 C7H4NO4S- 1 197.9867 0.17
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  57.0345 11753.8 36
  78.0349 117316.2 362
  79.9574 323664.4 999
  80.965 8180.3 25
  95.0138 3475.5 10
  106.0298 120423.4 371
  107.0377 23160.4 71
  108.0455 16106.1 49
  118.03 4922.6 15
  134.0248 224826 693
  170.9997 34328.9 105
  172.0074 63690.5 196
  196.0069 2470.9 7
  197.9867 212333.3 655
//