MassBank Record: UF424002



 Bisphenol S; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF424002
RECORD_TITLE: Bisphenol S; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: 
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4240

CH$NAME: Bisphenol S CH$NAME: 4,4`-Sulfonyldiphenol CH$NAME: 4-(4-Hydroxyphenyl)sulfonylphenol CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H10O4S CH$EXACT_MASS: 250.0300 CH$SMILES: OC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(O)C=C1 CH$IUPAC: InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H CH$LINK: CAS 80-09-1 CH$LINK: CHEBI 34372 CH$LINK: KEGG C14216 CH$LINK: PUBCHEM CID:6626 CH$LINK: INCHIKEY VPWNQTHUCYMVMZ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 6374
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 19.349 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.1324 MS$FOCUSED_ION: PRECURSOR_M/Z 251.0373 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 2.2.1
PK$SPLASH: splash10-bz00000000-ee14f1eb0cee7af6af2b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 81.0333 C5H5O+ 1 81.0335 -2.75 93.0332 C6H5O+ 1 93.0335 -2.96 94.041 C6H6O+ 1 94.0413 -3.24 109.0281 C6H5O2+ 1 109.0284 -2.66 110.0359 C6H6O2+ 1 110.0362 -2.73 111.0437 C6H7O2+ 1 111.0441 -3.21 121.0393 C6H5N2O+ 1 121.0396 -2.96 122.0365 C7H6O2+ 1 122.0362 2.06 141.0002 C6H5O2S+ 1 141.0005 -2.04 142.0081 C6H6O2S+ 1 142.0083 -1.2 156.9951 C6H5O3S+ 1 156.9954 -1.78 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 81.0333 174161.5 66 93.0332 967481.3 371 94.041 200449.6 77 109.0281 834256.4 320 110.0359 52525.2 20 111.0437 363927.4 139 121.0393 2598878.8 999 122.0365 13547.3 5 141.0002 58083.7 22 142.0081 6069.2 2 156.9951 43597.5 16 //