ACCESSION: MSBNK-Eawag-EQ01074903
RECORD_TITLE: 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 10749
CH$NAME: 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate
CH$NAME: [2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C16H30O4
CH$EXACT_MASS: 286.2144094
CH$SMILES: CC(C)C(C(C)(C)COC(=O)C(C)C)OC(=O)C(C)C
CH$IUPAC: InChI=1S/C16H30O4/c1-10(2)13(20-15(18)12(5)6)16(7,8)9-19-14(17)11(3)4/h10-13H,9H2,1-8H3
CH$LINK: CAS 6846-50-0
CH$LINK: CHEBI 89871
CH$LINK: PUBCHEM CID:23284
CH$LINK: INCHIKEY OMVSWZDEEGIJJI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21775
AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-314
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.676 min
MS$FOCUSED_ION: BASE_PEAK 309.2035
MS$FOCUSED_ION: PRECURSOR_M/Z 287.2217
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-02t9-9300000000-6805a5a11f6f7db60897
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 0.88
  69.0699 C5H9+ 1 69.0699 -0.18
  71.0491 C4H7O+ 1 71.0491 -0.21
  83.0856 C6H11+ 1 83.0855 0.41
  111.1168 C8H15+ 1 111.1168 -0.43
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  55.0543 493956.9 121
  69.0699 4053965 999
  71.0491 106063.2 26
  83.0856 116915.4 28
  111.1168 2065389 508
//
