MassBank Record: RP019803



 Dioctylphthalate; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP019803
RECORD_TITLE: Dioctylphthalate; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.25
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 198

CH$NAME: Dioctylphthalate CH$NAME: Dioctyl phthalate CH$NAME: dioctyl benzene-1,2-dicarboxylate CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C24H38O4 CH$EXACT_MASS: 390.27701 CH$SMILES: CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC CH$IUPAC: InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3 CH$LINK: CAS 117-81-7 CH$LINK: CHEBI 34679 CH$LINK: KEGG C14227 CH$LINK: PUBCHEM CID:8346 CH$LINK: INCHIKEY MQIUGAXCHLFZKX-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8043
AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 7.638 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 391.2846 MS$FOCUSED_ION: PRECURSOR_M/Z 391.2843 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
PK$SPLASH: splash10-0002-1900000000-cb0a8de1bc8eafa7b28a PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 58.005 42 5 71.0851 1200 170 80.0584 68 9 84.2664 42 5 93.0337 64 9 99.0806 44 6 107.1639 36 5 116.0828 56 7 118.1108 38 5 121.0254 42 5 149.0229 7050 999 150.0263 504 71 151.0274 62 8 167.0332 132 18 167.09 52 7 191.069 72 10 209.079 96 13 //