MassBank Record: MSBNK-Antwerp_Univ-AN112905
ACCESSION: MSBNK-Antwerp_Univ-AN112905
RECORD_TITLE: Di(2-ethylhexyl) phthalate; LC-ESI-QTOF; MS2; CE: 25eV; 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 1129
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
CH$NAME: Di(2-ethylhexyl) phthalate
CH$NAME: Bis(2-ethylhexyl) phthalate
CH$NAME: bis(2-ethylhexyl) benzene-1,2-dicarboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H38O4
CH$EXACT_MASS: 390.2770
CH$SMILES: CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC
CH$IUPAC: InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3
CH$LINK: CAS
82208-43-3
CH$LINK: CHEBI
17747
CH$LINK: KEGG
C03690
CH$LINK: PUBCHEM
CID:8343
CH$LINK: INCHIKEY
BJQHLKABXJIVAM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
21106505
CH$LINK: COMPTOX
DTXSID5020607
AC$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 25 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-1471
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.149 min
MS$FOCUSED_ION: BASE_PEAK 413.2675
MS$FOCUSED_ION: PRECURSOR_M/Z 391.2843
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 43726.9
MS$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$SPLASH: splash10-0002-2900000000-c68f73d43fcbab6d9fc3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.054 C4H7+ 1 55.0542 -4.81
57.0703 C4H9+ 1 57.0699 7.91
65.0394 C5H5+ 1 65.0386 12.69
71.086 C5H11+ 1 71.0855 7.34
93.0317 C6H5O+ 1 93.0335 -18.93
121.0287 C7H5O2+ 1 121.0284 2.45
149.0233 C8H5O3+ 1 149.0233 0.15
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
55.054 217.9 6
57.0703 3368.4 102
65.0394 1101.2 33
71.086 2476.3 75
93.0317 275.5 8
121.0287 633.1 19
149.0233 32720.7 999
//