ACCESSION: MSBNK-Athens_Univ-AU250601
RECORD_TITLE: Dicyclohexylphthalate; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.04.08
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2506

CH$NAME: Dicyclohexylphthalate
CH$NAME: Dicyclohexyl phthalate
CH$NAME: dicyclohexyl benzene-1,2-dicarboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₂₆O₄
CH$EXACT_MASS: 330.1831093
CH$SMILES: O=C(OC1CCCCC1)C1=CC=CC=C1C(=O)OC1CCCCC1
CH$IUPAC: InChI=1S/C20H26O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2
CH$LINK: CAS 84-62-8
CH$LINK: CHEBI 34693
CH$LINK: KEGG C14529
CH$LINK: PUBCHEM CID:6777
CH$LINK: INCHIKEY VOWAEIGWURALJQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6519
CH$LINK: COMPTOX DTXSID5025021

AC$INSTRUMENT: Bruker maXis Impact
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.088 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 331.1904
MS$FOCUSED_ION: PRECURSOR_M/Z 331.1904
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-00kb-0961000000-c811f13076906a0ef429
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  149.0222 C8H5O3+ 1 149.0233 -7.62
  150.0253 C7[13]CH5O3+ 1 150.0272 -12.7
  167.0328 C8H7O4+ 1 167.0339 -6.62
  168.0361 C7[13]CH7O4+ 1 168.0378 -10.15
  169.0377 C8H7O3[18]O+ 1 169.0387 -5.89
  231.101 C14H15O3+ 1 231.1016 -2.51
  232.104 C13[13]CH15O3+ 1 232.1055 -6.43
  249.1118 C14H17O4+ 1 249.1121 -1.38
  250.115 C13[13]CH17O4+ 1 250.116 -4.02
  251.1173 C12[13]C2H17O4+ 1 251.1194 -8.16
  331.1905 C20H27O4+ 1 331.1904 0.31
  332.1934 C19[13]CH27O4+ 1 332.1943 -2.57
  333.1965 C18[13]C2H27O4+ 1 333.1976 -3.53
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  149.0222 868328 666
  150.0253 53700 41
  167.0328 1301372 999
  168.0361 92428 70
  169.0377 9608 7
  231.101 212740 163
  232.104 31916 24
  249.1118 1300400 998
  250.115 136348 104
  251.1173 14308 10
  331.1905 400492 307
  332.1934 83200 63
  333.1965 9380 7
//