ACCESSION: MSBNK-BGC_Munich-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
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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
//