ACCESSION: MSBNK-BGC_Munich-RP019601
RECORD_TITLE: Diisopropylphthalate; LC-ESI-QTOF; MS2; CE: 10; 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 196

CH$NAME: Diisopropylphthalate
CH$NAME: DIISOPROPYL PHTHALATE
CH$NAME: dipropan-2-yl benzene-1,2-dicarboxylate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₄H₁₈O₄
CH$EXACT_MASS: 250.12051
CH$SMILES: CC(C)OC(=O)c1ccccc1C(=O)OC(C)C
CH$IUPAC: InChI=1S/C14H18O4/c1-9(2)17-13(15)11-7-5-6-8-12(11)14(16)18-10(3)4/h5-10H,1-4H3
CH$LINK: CAS 605-45-8
CH$LINK: CHEBI 34712
CH$LINK: KEGG C14468
CH$LINK: PUBCHEM CID:11799
CH$LINK: INCHIKEY QWDBCIAVABMJPP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 11306
CH$LINK: COMPTOX DTXSID2040731

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.435 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 149.0246
MS$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$SPLASH: splash10-0002-0910000000-e8862731c4ed522784ef
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  149.0246 2942974 999
  150.0267 510914 173
  151.0287 39290 13
  167.0339 301880 102
  191.0698 830332 281
  192.0734 101288 34
  193.0755 8118 2
  209.0805 301084 102
  251.1277 256330 87
//