ACCESSION: MSBNK-LCSB-LU046954
RECORD_TITLE: Fluorosalan; 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 469
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5882
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5878
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Fluorosalan
CH$NAME: 3,5-dibromo-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₈Br₂F₃NO₂
CH$EXACT_MASS: 436.8874
CH$SMILES: OC1=C(C=C(Br)C=C1Br)C(=O)NC1=CC(=CC=C1)C(F)(F)F
CH$IUPAC: InChI=1S/C14H8Br2F3NO2/c15-8-5-10(12(21)11(16)6-8)13(22)20-9-3-1-2-7(4-9)14(17,18)19/h1-6,21H,(H,20,22)
CH$LINK: CAS 4776-06-1
CH$LINK: CHEBI 135715
CH$LINK: KEGG D04222
CH$LINK: PUBCHEM CID:20906
CH$LINK: INCHIKEY VYKKDKFTDMVOBU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 19667

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 20.723 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 437.8779
MS$FOCUSED_ION: PRECURSOR_M/Z 435.8801
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 44004957.83594
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$SPLASH: splash10-004i-9100000000-ac3a5f4ce295a525479c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.9188 Br- 1 78.9189 -0.46
  89.0032 C6HO- 2 89.0033 -0.66
  120.0255 C7H3FN- 2 120.0255 -0.35
  160.0379 C7H5F3N- 1 160.038 -0.36
  161.0222 C7H4F3O- 2 161.022 1.21
  168.9294 C6H2BrO- 2 168.9295 -0.41
  246.8398 C6HBr2O- 2 246.84 -0.74
  248.8555 C6H3Br2O- 2 248.8556 -0.41
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  78.9188 14718273 999
  89.0032 190444.7 12
  120.0255 24852.1 1
  160.0379 722837.8 49
  161.0222 32940 2
  168.9294 2161337 146
  246.8398 57567.4 3
  248.8555 488693.8 33
//