MassBank Record: SM805752



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

ACCESSION: SM805752
RECORD_TITLE: 4-Iodphenol; 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 8057

CH$NAME: 4-Iodphenol CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H5IO CH$EXACT_MASS: 219.93851 CH$SMILES: OC1=CC=C(I)C=C1 CH$IUPAC: InChI=1S/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H CH$LINK: CAS 540-38-5 CH$LINK: CHEBI 43521 CH$LINK: PUBCHEM CID:10894 CH$LINK: INCHIKEY VSMDINRNYYEDRN-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 10432
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.312 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 91.0021 MS$FOCUSED_ION: PRECURSOR_M/Z 218.9312 MS$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: splash10-004i-0930000000-5df6d821adc32e252b27 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 126.9047 I- 1 126.905 -2.88 218.9313 C6H4IO- 1 218.9312 0.18 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 126.9047 1652754.5 999 218.9313 680913.3 411 //