MassBank Record: RP019603



 Diisopropylphthalate; 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: RP019603
RECORD_TITLE: Diisopropylphthalate; 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 196

CH$NAME: Diisopropylphthalate CH$NAME: DIISOPROPYL PHTHALATE CH$NAME: dipropan-2-yl benzene-1,2-dicarboxylate CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C14H18O4 CH$EXACT_MASS: 250.12051 CH$SMILES: CC(C)OC(=O)c1ccccc1C(=O)OC(C)C CH$IUPAC: InChI=1S/C14H18O4/c1-9(2)17-13(15)11-7-5-6-8-12(11)14(16)18-10(3)4/h5-10H,1-4H3 CH$LINK: CAS 605-45-8 CH$LINK: CHEBI 34712 CH$LINK: KEGG C14468 CH$LINK: PUBCHEM CID:11799 CH$LINK: INCHIKEY QWDBCIAVABMJPP-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 11306
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$CHROMATOGRAPHY: RETENTION_TIME 5.435 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 149.0246 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$SPLASH: splash10-006t-1900000000-aee109fe7dc5e56bd4d7 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 80.025 22088 8 93.0326 558122 224 94.0364 31884 12 111.0438 100202 40 112.0473 4874 1 121.0283 1401268 563 121.0384 378264 152 122.0319 97212 39 149.0234 2482484 999 150.027 344336 138 151.0287 26594 10 167.0344 8756 3 //