MassBank Record: SM809453



 Pentabromphenol; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: SM809453
RECORD_TITLE: Pentabromphenol; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 8094

CH$NAME: Pentabromphenol CH$NAME: 2,3,4,5,6-pentabromophenol CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6HBr5O CH$EXACT_MASS: 483.59443 CH$SMILES: OC1=C(Br)C(Br)=C(Br)C(Br)=C1Br CH$IUPAC: InChI=1S/C6HBr5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H CH$LINK: CAS 608-71-9 CH$LINK: PUBCHEM CID:11852 CH$LINK: INCHIKEY SVHOVVJFOWGYJO-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 11359
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 13.495 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 486.5831 MS$FOCUSED_ION: PRECURSOR_M/Z 482.5871 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-001i-0000900000-27290b141d9307c8cb01 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 180.9171 C6BrNO- 1 180.9169 1.41 482.5871 C6Br5O- 1 482.5871 -0.04 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 180.9171 3146.7 6 482.5871 480856.2 999 //