MassBank Record: RP019701



 Dipropylphthalate; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP019701
RECORD_TITLE: Dipropylphthalate; LC-ESI-QTOF; MS2; CE: 10; 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 197

CH$NAME: Dipropylphthalate CH$NAME: Dipropyl phthalate CH$NAME: dipropyl benzene-1,2-dicarboxylate CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C14H18O4 CH$EXACT_MASS: 250.12051 CH$SMILES: CCCOC(=O)c1ccccc1C(=O)OCCC CH$IUPAC: InChI=1S/C14H18O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h5-8H,3-4,9-10H2,1-2H3 CH$LINK: CAS 131-16-8 CH$LINK: CHEBI 60069 CH$LINK: KEGG C14469 CH$LINK: PUBCHEM CID:8559 CH$LINK: INCHIKEY MQHNKCZKNAJROC-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8241
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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.535 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 149.0243 MS$FOCUSED_ION: PRECURSOR_M/Z 251.1278 MS$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$SPLASH: splash10-0002-0900000000-6626f86af6a0f05f7e2f PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 149.0242 2942974 999 150.0268 378510 128 151.0284 26862 9 167.034 5596 1 191.07 1433634 486 192.0735 177502 60 193.0759 13578 4 251.128 126120 42 //