MassBank Record: RP019502



 Dimethylphthalate; 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: RP019502
RECORD_TITLE: Dimethylphthalate; 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 195

CH$NAME: Dimethylphthalate CH$NAME: Dimethyl phthalate CH$NAME: dimethyl benzene-1,2-dicarboxylate CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C10H10O4 CH$EXACT_MASS: 194.05791 CH$SMILES: O=C(OC)c1ccccc1C(=O)OC CH$IUPAC: InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3 CH$LINK: CAS 131-11-3 CH$LINK: CHEBI 4609 CH$LINK: KEGG C11233 CH$LINK: PUBCHEM CID:8554 CH$LINK: INCHIKEY NIQCNGHVCWTJSM-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 13837329
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$CHROMATOGRAPHY: RETENTION_TIME 4.112 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.0402 MS$FOCUSED_ION: PRECURSOR_M/Z 195.0652 MS$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$SPLASH: splash10-03di-0900000000-b5e548a6d99a32ca9a98 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 77.0378 69600 33 79.0537 30810 14 92.0253 6296 2 95.0488 18126 8 105.0332 8248 3 105.0444 6194 2 107.049 3766 1 133.0286 122692 58 134.0322 8768 4 135.0443 92940 44 136.0476 5838 2 163.0388 2101588 999 164.042 226422 107 //