MassBank Record: MSBNK-Antwerp_Univ-AN112109
ACCESSION: MSBNK-Antwerp_Univ-AN112109
RECORD_TITLE: Di(2-ethylhexyl) adipate; LC-ESI-QTOF; MS2; CE: 45eV; R=7000; [M+H]+
DATE: 2021.08.02
AUTHORS: Belova L, Covaci A, University of Antwerp, Belgium; Caballero-Casero N, University of Cordoba, Spain.
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1121
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
CH$NAME: Di(2-ethylhexyl) adipate
CH$NAME: Bis(2-ethylhexyl) adipate
CH$NAME: bis(2-ethylhexyl) hexanedioate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H42O4
CH$EXACT_MASS: 370.3083
CH$SMILES: CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC
CH$IUPAC: InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3
CH$LINK: CAS
103-23-1
CH$LINK: CHEBI
34675
CH$LINK: KEGG
C14240
CH$LINK: PUBCHEM
CID:7641
CH$LINK: INCHIKEY
SAOKZLXYCUGLFA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
7358
CH$LINK: COMPTOX
DTXSID0020606
AC$INSTRUMENT: Agilent 6560 QTOF
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 45 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 53-835
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.362 min
MS$FOCUSED_ION: BASE_PEAK 371.3171
MS$FOCUSED_ION: PRECURSOR_M/Z 371.3156
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 34829.04
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.1.1
PK$SPLASH: splash10-0a4i-9100000000-54ae8504fe2c9d181a20
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0543 C4H7+ 1 55.0542 1.79
57.0701 C4H9+ 1 57.0699 4.1
59.0496 C3H7O+ 1 59.0491 8.49
71.0853 C5H11+ 1 71.0855 -3.24
83.0492 C5H7O+ 1 83.0491 0.15
101.0597 C5H9O2+ 1 101.0597 -0.51
111.0441 C6H7O2+ 1 111.0441 0.07
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
55.0543 14409.8 999
57.0701 5592.5 387
59.0496 3245.1 224
71.0853 932 64
83.0492 3203.1 222
101.0597 2915.7 202
111.0441 1027.4 71
//