ACCESSION: MSBNK-Athens_Univ-AU501301
RECORD_TITLE: Bis(2-ethylhexyl) phthalate; GC-APCI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2021.04.19
AUTHORS: Chrysoula Kanakaki, Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2021 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 5013

CH$NAME: Bis(2-ethylhexyl) phthalate
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C₂₄H₃₈O₄
CH$EXACT_MASS: 390.2770
CH$SMILES: CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC
CH$IUPAC: InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3
CH$LINK: CAS 117-81-7
CH$LINK: CHEBI 17747
CH$LINK: KEGG C03690
CH$LINK: PUBCHEM CID:8343
CH$LINK: INCHIKEY BJQHLKABXJIVAM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21106505

AC$INSTRUMENT: Bruker 450 GC coupled to maXis Impact
AC$INSTRUMENT_TYPE: GC-APCI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Rxi-5Sil MS column, 30m, 0.25mm i.d., 0.25µm film thickness, Restek
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE_GRADIENT 55oC at 0 min, 55oC at 3 min, 180oC at 11.33 min with 15oC/min, 280oC at 26.72 min with 6.5oC/min, 280oC at 31.72 min, 300oC at 33.72 min with 10oC/min, 300oC at 39 min
AC$CHROMATOGRAPHY: FLOW_RATE 1.5 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 24.644 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 149.0249
MS$FOCUSED_ION: PRECURSOR_M/Z 391.2843
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.16.0

PK$SPLASH: splash10-0002-0910000000-e047536e1f2a515bba74
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  113.1307 C8H17+ 1 113.1325 -15.58
  149.0251 C8H5O3+ 1 149.0233 12.03
  150.0289 C8H6O3+ 1 150.0311 -15.09
  150.048 C12H6+ 1 150.0464 10.87
  167.0359 C8H7O4+ 1 167.0339 12.32
  168.0425 C8H8O4+ 1 168.0417 4.77
  261.1466 C16H21O3+ 1 261.1485 -7.4
  279.1593 C16H23O4+ 1 279.1591 0.74
  280.1615 C16H24O4+ 1 280.1669 -19.4
  281.1691 C16H25O4+ 1 281.1747 -20.13
  389.2692 C24H37O4+ 1 389.2686 1.55
  391.2862 C24H39O4+ 1 391.2843 4.79
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  113.1307 132 12
  149.0251 10280 999
  150.0289 632 61
  150.048 124 12
  167.0359 4856 471
  168.0425 376 36
  261.1466 280 27
  279.1593 1932 187
  280.1615 272 26
  281.1691 100 9
  389.2692 180 17
  391.2862 660 64
//