MassBank Record: SM827002



 Dicyclohexyl phthalate; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SM827002
RECORD_TITLE: Dicyclohexyl phthalate; 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 standard compound
COMMENT: INTERNAL_ID 8270

CH$NAME: Dicyclohexyl phthalate CH$NAME: Dicyclohexyl benzene-1,2-dicarboxylate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C20H26O4 CH$EXACT_MASS: 330.18311 CH$SMILES: O=C(OC1CCCCC1)C1=CC=CC=C1C(=O)OC1CCCCC1 CH$IUPAC: InChI=1S/C20H26O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2 CH$LINK: CAS 84-62-8 CH$LINK: CHEBI 34693 CH$LINK: KEGG C14529 CH$LINK: PUBCHEM CID:6777 CH$LINK: INCHIKEY VOWAEIGWURALJQ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 6519
AC$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 POSITIVE 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$CHROMATOGRAPHY: RETENTION_TIME 14.107 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 331.1899 MS$FOCUSED_ION: PRECURSOR_M/Z 331.1904 MS$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: splash10-0002-0900000000-323aabb78a0f17636216 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0544 C4H7+ 1 55.0542 3.6 65.0389 C5H5+ 1 65.0386 4.73 83.0855 C6H11+ 1 83.0855 -0.31 121.0283 C7H5O2+ 1 121.0284 -0.52 149.0233 C8H5O3+ 1 149.0233 -0.22 163.0389 C9H7O3+ 1 163.039 -0.15 167.0338 C8H7O4+ 1 167.0339 -0.28 181.0494 C9H9O4+ 1 181.0495 -0.58 231.1016 C14H15O3+ 1 231.1016 0.09 249.1121 C14H17O4+ 1 249.1121 -0.15 331.1903 C20H27O4+ 1 331.1904 -0.14 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 55.0544 295133.8 3 65.0389 226532.4 2 83.0855 992051.1 13 121.0283 490173.5 6 149.0233 75907032 999 163.0389 1372835.4 18 167.0338 17993046 236 181.0494 1202583.6 15 231.1016 941512.5 12 249.1121 6594526 86 331.1903 1221939.5 16 //