ACCESSION: MSBNK-LCSB-LU022254
RECORD_TITLE: Zenarestat; LC-ESI-QFT; MS2; CE: 60; 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 222
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5251
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5249
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Zenarestat
CH$NAME: 2-[3-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-2,4-dioxoquinazolin-1-yl]acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₁₁BrClFN₂O₄
CH$EXACT_MASS: 439.9575
CH$SMILES: OC(=O)CN1C(=O)N(CC2=CC=C(Br)C=C2F)C(=O)C2=C1C=C(Cl)C=C2
CH$IUPAC: InChI=1S/C17H11BrClFN2O4/c18-10-2-1-9(13(20)5-10)7-22-16(25)12-4-3-11(19)6-14(12)21(17(22)26)8-15(23)24/h1-6H,7-8H2,(H,23,24)
CH$LINK: CAS 1142-27-4
CH$LINK: KEGG D03807
CH$LINK: PUBCHEM CID:5724
CH$LINK: INCHIKEY SXONDGSPUVNZLO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5522

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 18.674 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 322.1448
MS$FOCUSED_ION: PRECURSOR_M/Z 438.9502
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3120602.931641
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$SPLASH: splash10-004i-9310000000-291458f7e82e42e01298
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.9189 Br- 1 78.9189 0.57
  120.0454 C7H6NO- 4 120.0455 -1.07
  166.0064 C8H5ClNO- 4 166.0065 -0.55
  179.0019 C8H4ClN2O- 4 179.0018 0.49
  196.9925 C8H3ClFN2O- 5 196.9923 0.59
  203.002 C10H4ClN2O- 5 203.0018 0.99
  226.0629 C14H10O3- 2 226.0635 -2.69
  253.0175 C14H6ClN2O- 6 253.0174 0.42
  258.0528 C17H8NO2- 2 258.0561 -12.67
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  78.9189 186647.3 999
  120.0454 9246.7 49
  166.0064 10673.6 57
  179.0019 9268.7 49
  196.9925 37390.9 200
  203.002 3862.9 20
  226.0629 1922.2 10
  253.0175 22737 121
  258.0528 2853.7 15
//