ACCESSION: MSBNK-LCSB-LU022253
RECORD_TITLE: Zenarestat; 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 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 5241
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5240
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 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 3550840.558594
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$SPLASH: splash10-004i-9613000000-7d7660497fd8dfb11569
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.9189 Br- 1 78.9189 0.18
  120.0454 C7H6NO- 4 120.0455 -1.14
  166.0065 C8H5ClNO- 4 166.0065 -0.09
  179.0018 C8H4ClN2O- 5 179.0018 -0.02
  196.9924 C8H3ClFN2O- 5 196.9923 0.28
  203.0018 C10H4ClN2O- 5 203.0018 0.32
  226.064 C14H10O3- 3 226.0635 1.96
  253.0174 C14H6ClN2O- 6 253.0174 -0.13
  258.053 C17H8NO2- 2 258.0561 -11.85
  346.9581 C15H9BrClN2O- 3 346.9592 -3.33
  360.9386 C15H7BrClN2O2- 4 360.9385 0.32
  380.9435 C15H8BrClFN2O2- 2 380.9447 -3.13
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  78.9189 165725.5 999
  120.0454 7563 45
  166.0065 47200.1 284
  179.0018 14220.6 85
  196.9924 45293.9 273
  203.0018 7578.8 45
  226.064 2776.5 16
  253.0174 9017.9 54
  258.053 3116.8 18
  346.9581 3443.2 20
  360.9386 52726.9 317
  380.9435 11831.1 71
//