ACCESSION: MSBNK-UFZ-WANA411501AD6CPH
RECORD_TITLE: DINCH; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: DINCH
CH$NAME: bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₆H₄₈O₄
CH$EXACT_MASS: 424.355260016
CH$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 318292-43-2
CH$LINK: PUBCHEM CID:11524680
CH$LINK: INCHIKEY HORIEOQXBKUKGQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9699466
CH$LINK: COMPTOX DTXSID20274044

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-440
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.298 min

MS$FOCUSED_ION: BASE_PEAK 116.9861
MS$FOCUSED_ION: PRECURSOR_M/Z 425.3625
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1469775
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2

PK$SPLASH: splash10-0abi-9200000000-592da19c655098d3ede8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0698 C4H9+ 1 57.0699 -1.73
  71.0855 C5H11+ 1 71.0855 0.17
  85.1013 C6H13+ 1 85.1012 1.44
  155.0703 C8H11O3+ 1 155.0703 0.25
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  57.0698 1389.6 486
  71.0855 2851.3 999
  85.1013 1853.7 649
  155.0703 1655.1 579
//