MassBank Record: RP019503



 Dimethylphthalate; 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: RP019503
RECORD_TITLE: Dimethylphthalate; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.112 min AC$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$SPLASH: splash10-004l-9200000000-e19ec32c04a2690f201f PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 67.0537 2152 1 77.0392 1454078 999 81.0328 14006 9 91.0537 21714 14 92.025 945326 649 93.0286 52014 35 95.0485 652742 448 96.0522 36236 24 105.0332 242222 166 105.0442 282100 193 106.0369 15530 10 107.0491 14194 9 118.0654 1586 1 120.0207 50168 34 121.0239 3610 2 133.0286 119944 82 134.0322 8678 5 135.0443 135464 93 136.0475 10756 7 138.0316 6236 4 163.0386 66088 45 164.0424 5366 3 //