ACCESSION: MSBNK-NILU-NL0047
RECORD_TITLE: Bis(2-ethylhexyl) phthalate; GC-EI-FT; MS; Positive
DATE: 2024.08.05
AUTHORS: MILK, NILU
LICENSE: CC BY
COPYRIGHT: MILK, NILU

CH$NAME: Bis(2-ethylhexyl) phthalate
CH$NAME: bis(2-ethylhexyl) benzene-1,2-dicarboxylate
CH$COMPOUND_CLASS: Non-Natural Product; Phthalate
CH$FORMULA: C₂₄H₃₈O₄
CH$EXACT_MASS: 390.27701
CH$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

AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap
AC$INSTRUMENT_TYPE: GC-EI-FT
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: KOVATS_RTI 2530

MS$FOCUSED_ION: BASE_PEAK 149.02347

PK$SPLASH: splash10-0002-1900000000-00ea4597bef78a88c163
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  55.05431 517282.94 17
  56.06205 138318.9 5
  57.06995 708549.72 24
  65.03857 196918.52 7
  67.05428 155869.04 5
  69.06993 234101.02 8
  70.07778 508359.14 17
  71.08558 1264799.92 43
  72.08891 76447.22 3
  76.03085 388185.3 13
  77.03861 121363.68 4
  79.05419 59194.54 2
  82.07775 158546.18 5
  83.08559 634482.18 21
  84.08894 42536.78 1
  84.09342 290023.5 10
  93.03365 195133.76 7
  97.10133 54435.18 2
  104.02585 891785.08 30
  105.02936 68713.26 2
  105.03355 302516.82 10
  112.12483 49675.82 2
  113.13258 249866.4 8
  121.02845 568446.06 19
  121.03964 92212.6 3
  122.03646 393837.04 13
  123.04427 75257.38 3
  132.02092 204355.02 7
  133.02861 41644.4 1
  149.02347 29716254 999
  150.02683 2577490.9 87
  150.03095 345351.06 12
  151.02768 160628.4 5
  151.03029 64251.36 2
  162.03137 93699.9 3
  163.03903 50865.66 2
  167.03397 5635379.7 189
  168.03732 492891.22 17
  279.15924 911119.98 31
  280.16257 157058.88 5
//