ACCESSION: MSBNK-Athens_Univ-AU252402
RECORD_TITLE: DINCH; LC-ESI-QTOF; MS2; CE: 20 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 2524

CH$NAME: DINCH
CH$NAME: bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₆H₄₈O₄
CH$EXACT_MASS: 424.3552600
CH$SMILES: CC(C)CCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC(C)C
CH$IUPAC: InChI=1S/C26H48O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h21-24H,5-20H2,1-4H3
CH$LINK: CAS 166412-78-8
CH$LINK: PUBCHEM CID:11524680
CH$LINK: INCHIKEY HORIEOQXBKUKGQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9699466
CH$LINK: COMPTOX DTXSID20274044

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 14.963 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$FOCUSED_ION: BASE_PEAK 508.1866
MS$FOCUSED_ION: PRECURSOR_M/Z 425.3625
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$SPLASH: splash10-00gr-0954400000-dfab2eb4837c63e44366
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  133.0852 C6H13O3+ 1 133.0859 -5.09
  177.113 C8H17O4+ 1 177.1121 4.67
  195.1215 C15H15+ 1 195.1168 24.07
  239.1474 C17H19O+ 1 239.143 18.24
  309.2821 C20H37O2+ 1 309.2788 10.73
  324.3263 C18H44O4+ 1 324.3234 8.79
  423.3504 C26H47O4+ 1 423.3469 8.26
  425.3633 C26H49O4+ 1 425.3625 1.75
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  133.0852 712 728
  177.113 480 491
  195.1215 328 335
  239.1474 976 999
  309.2821 320 327
  324.3263 504 515
  423.3504 496 507
  425.3633 348 356
//