ACCESSION: MSBNK-LCSB-LU113501
RECORD_TITLE: Suxibuzone; LC-ESI-QFT; MS2; CE: 15; 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 9260
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9258
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 17.593 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 439.1864
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 16533293.25
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$SPLASH: splash10-05fr-0039000000-48ca2cfd1ae3155f32a3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0282 C3H5O2+ 1 73.0284 -2.63
  77.0388 C6H5+ 1 77.0386 2.66
  83.0855 C6H11+ 1 83.0855 -0.78
  101.0233 C4H5O3+ 1 101.0233 0.11
  109.0646 C7H9O+ 1 109.0648 -1.54
  111.0803 C7H11O+ 1 111.0804 -1.29
  115.0388 C5H7O3+ 1 115.039 -1.29
  118.0653 C8H8N+ 1 118.0651 1.62
  120.0448 C7H6NO+ 1 120.0444 3.38
  146.0602 C9H8NO+ 1 146.06 1.2
  146.0963 C10H12N+ 1 146.0964 -0.53
  148.1122 C10H14N+ 1 148.1121 0.95
  160.112 C11H14N+ 1 160.1121 -0.48
  174.1279 C12H16N+ 1 174.1277 1.07
  200.1067 C13H14NO+ 2 200.107 -1.66
  202.1225 C13H16NO+ 2 202.1226 -0.46
  211.0859 C13H11N2O+ 2 211.0866 -3.15
  218.1173 C13H16NO2+ 2 218.1176 -1.14
  223.0865 C14H11N2O+ 2 223.0866 -0.32
  228.1017 C14H14NO2+ 2 228.1019 -0.82
  237.1021 C15H13N2O+ 2 237.1022 -0.77
  253.0968 C15H13N2O2+ 2 253.0972 -1.58
  265.0977 C16H13N2O2+ 3 265.0972 2.15
  267.1127 C16H15N2O2+ 2 267.1128 -0.22
  277.1699 C19H21N2+ 2 277.1699 -0.06
  279.149 C18H19N2O+ 2 279.1492 -0.76
  293.1648 C19H21N2O+ 2 293.1648 -0.02
  309.1598 C19H21N2O2+ 3 309.1598 0.03
  321.1598 C20H21N2O2+ 2 321.1598 0.06
  339.1704 C20H23N2O3+ 2 339.1703 0.3
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  73.0282 5236.9 1
  77.0388 4425.5 1
  83.0855 12301.3 3
  101.0233 90326.1 25
  109.0646 5106.6 1
  111.0803 21851.3 6
  115.0388 11343.9 3
  118.0653 5291.3 1
  120.0448 4599.8 1
  146.0602 4602 1
  146.0963 7314.4 2
  148.1122 3909.9 1
  160.112 402458 115
  174.1279 13298.4 3
  200.1067 9206.8 2
  202.1225 1620353.1 465
  211.0859 16548.8 4
  218.1173 5982.6 1
  223.0865 6891 1
  228.1017 25443 7
  237.1021 6627.6 1
  253.0968 19645.5 5
  265.0977 13096.6 3
  267.1127 359074.8 103
  277.1699 3773.9 1
  279.149 76319 21
  293.1648 224760.4 64
  309.1598 2264529 650
  321.1598 3478940.8 999
  339.1704 1287150.8 369
//