MassBank Record: UF418354



 Benzophenone-4; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF418354
RECORD_TITLE: Benzophenone-4; LC-ESI-ITFT; MS2; CE: 55; 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
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4183

CH$NAME: Benzophenone-4 CH$NAME: Sulisobenzone CH$NAME: 5-Benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H12O6S CH$EXACT_MASS: 308.0355 CH$SMILES: COC1=CC(O)=C(C=C1S(O)(=O)=O)C(=O)C1=CC=CC=C1 CH$IUPAC: InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19) CH$LINK: CAS 6628-37-1 CH$LINK: PUBCHEM CID:19988 CH$LINK: INCHIKEY CXVGEDCSTKKODG-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 18829
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal) AC$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 20.693 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 212.9994 MS$FOCUSED_ION: PRECURSOR_M/Z 307.0282 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$SPLASH: splash10-004i-0090000000-630b349ace208ebc90ac PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 210.0323 C13H6O3- 1 210.0322 0.49 211.0401 C13H7O3- 1 211.0401 -0.01 227.0713 C14H11O3- 1 227.0714 -0.11 228.043 C13H8O4- 1 228.0428 0.74 228.9812 C8H5O6S- 1 228.9812 0.03 264.0101 C12H8O5S- 1 264.0098 1.29 290.9966 C13H7O6S- 1 290.9969 -0.93 292.0046 C13H8O6S- 1 292.0047 -0.23 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 210.0323 33209.4 268 211.0401 4919.5 39 227.0713 123599.8 999 228.043 20072.7 162 228.9812 11507.4 93 264.0101 5513.6 44 290.9966 19094.4 154 292.0046 19313.1 156 //