MassBank Record: RP019802



 Dioctylphthalate; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP019802
RECORD_TITLE: Dioctylphthalate; LC-ESI-QTOF; MS2; CE: 20; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 AC$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$SPLASH: splash10-0002-1900000000-5923c0b42100ec994e9e PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 60.0804 64 2 62.1297 100 3 65.0465 70 2 67.0755 52 2 71.085 3014 118 73.1949 84 3 77.1068 80 3 83.2946 62 2 96.2651 74 2 105.0445 94 3 110.0228 38 1 111.0394 40 1 113.1333 42 1 117.0566 40 1 120.139 42 1 125.994 66 2 126.1141 68 2 128.2136 74 2 133.039 38 1 149.023 25378 999 150.0265 2204 86 151.0134 108 4 151.027 50 1 167.034 516 20 190.0531 88 3 191.0708 38 1 199.0047 38 1 209.0809 66 2 236.1665 36 1 261.0328 36 1 261.1501 154 6 //