ACCESSION: MSBNK-LCSB-LU113552
RECORD_TITLE: Suxibuzone; LC-ESI-QFT; MS2; CE: 30; 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 1135
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 4785
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4781
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Suxibuzone
CH$NAME: 4-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methoxy]-4-oxobutanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₄H₂₆N₂O₆
CH$EXACT_MASS: 438.1791
CH$SMILES: CCCCC1(COC(=O)CCC(O)=O)C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C24H26N2O6/c1-2-3-16-24(17-32-21(29)15-14-20(27)28)22(30)25(18-10-6-4-7-11-18)26(23(24)31)19-12-8-5-9-13-19/h4-13H,2-3,14-17H2,1H3,(H,27,28)
CH$LINK: CAS 28277-71-6
CH$LINK: CHEBI 32173
CH$LINK: KEGG D01289
CH$LINK: PUBCHEM CID:5362
CH$LINK: INCHIKEY ONWXNHPOAGOMTG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5169

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 17.576 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 193.0869
MS$FOCUSED_ION: PRECURSOR_M/Z 437.1718
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 356790.8867188
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$SPLASH: splash10-0a4i-0159000000-2dd835433451a3c6a5ce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  95.0141 C5H3O2- 1 95.0139 2.17
  183.0927 C12H11N2- 2 183.0928 -0.12
  200.0718 C12H10NO2- 2 200.0717 0.28
  244.0625 C13H10NO4- 2 244.0615 3.85
  279.1494 C18H19N2O- 2 279.1503 -3.06
  307.1452 C19H19N2O2- 3 307.1452 -0.03
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  95.0141 2113.8 68
  183.0927 3820 123
  200.0718 12556.4 406
  244.0625 3858.7 124
  279.1494 3697.1 119
  307.1452 30893.3 999
//