ACCESSION: MSBNK-BGC_Munich-RP019703
RECORD_TITLE: Dipropylphthalate; 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 197

CH$NAME: Dipropylphthalate
CH$NAME: Dipropyl phthalate
CH$NAME: dipropyl benzene-1,2-dicarboxylate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₄H₁₈O₄
CH$EXACT_MASS: 250.12051
CH$SMILES: CCCOC(=O)c1ccccc1C(=O)OCCC
CH$IUPAC: InChI=1S/C14H18O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h5-8H,3-4,9-10H2,1-2H3
CH$LINK: CAS 131-16-8
CH$LINK: CHEBI 60069
CH$LINK: KEGG C14469
CH$LINK: PUBCHEM CID:8559
CH$LINK: INCHIKEY MQHNKCZKNAJROC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8241
CH$LINK: COMPTOX DTXSID5031133

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$CHROMATOGRAPHY: RETENTION_TIME 5.535 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 149.0243
MS$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$SPLASH: splash10-006t-1900000000-4197bda40004cd7a3c32
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  80.025 20020 11
  93.0327 476990 272
  98.036 2212 1
  111.0439 85364 48
  112.0472 3650 2
  121.0284 1066772 608
  121.0386 360114 205
  122.0321 68998 39
  149.0236 1751372 999
  150.027 148326 84
  151.0286 11878 6
  167.0337 2868 1
//