ACCESSION: MSBNK-LCSB-LU030253
RECORD_TITLE: Tribromsalan; 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 302
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 6035
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6034
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Tribromsalan
CH$NAME: 3,5-dibromo-N-(4-bromophenyl)-2-hydroxybenzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₈Br₃NO₂
CH$EXACT_MASS: 446.8105
CH$SMILES: OC1=C(Br)C=C(Br)C=C1C(=O)NC1=CC=C(Br)C=C1
CH$IUPAC: InChI=1S/C13H8Br3NO2/c14-7-1-3-9(4-2-7)17-13(19)10-5-8(15)6-11(16)12(10)18/h1-6,18H,(H,17,19)
CH$LINK: CAS 87-10-5
CH$LINK: CHEBI 127105
CH$LINK: KEGG D06218
CH$LINK: PUBCHEM CID:14868
CH$LINK: INCHIKEY KVSKGMLNBAPGKH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 14178

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

MS$FOCUSED_ION: BASE_PEAK 112.9857
MS$FOCUSED_ION: PRECURSOR_M/Z 445.8032
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1771901.758301
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$SPLASH: splash10-004i-9120000000-89b482221637188e2d70
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.9189 Br- 1 78.9189 -0.11
  89.0032 C6HO- 1 89.0033 -1.42
  168.9294 C6H2BrO- 1 168.9295 -0.58
  248.8555 C6H3Br2O- 1 248.8556 -0.5
  365.8781 C13H6Br2NO2- 1 365.8771 2.78
  445.8032 C13H7Br3NO2- 1 445.8032 -0.02
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  78.9189 786842.8 999
  89.0032 2368.2 3
  168.9294 109870.4 139
  248.8555 177477.2 225
  365.8781 2690.4 3
  445.8032 30621.1 38
//