ACCESSION: MSBNK-BGC_Munich-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
CH$LINK: COMPTOX DTXSID3022455

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
//