ACCESSION: MSBNK-Eawag-EQ01110602
RECORD_TITLE: Butyl 2-ethylhexyl phthalate; LC-ESI-QFT; MS2; CE: 30%; 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 11106

CH$NAME: Butyl 2-ethylhexyl phthalate
CH$NAME: 1-O-butyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₃₀O₄
CH$EXACT_MASS: 334.2144094
CH$SMILES: CCCCOC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC
CH$IUPAC: InChI=1S/C20H30O4/c1-4-7-11-16(6-3)15-24-20(22)18-13-10-9-12-17(18)19(21)23-14-8-5-2/h9-10,12-13,16H,4-8,11,14-15H2,1-3H3
CH$LINK: CAS 85-69-8
CH$LINK: CHEBI 191077
CH$LINK: PUBCHEM CID:6818
CH$LINK: INCHIKEY AVOLBYOSCILFLL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6559

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-363
AC$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 16.006 min

MS$FOCUSED_ION: BASE_PEAK 335.2215
MS$FOCUSED_ION: PRECURSOR_M/Z 335.2217
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$SPLASH: splash10-0002-1900000000-28ebd7ebd969ab15774d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 0.03
  71.0855 C5H11+ 1 71.0855 -1.03
  149.0232 C8H5O3+ 1 149.0233 -0.66
  163.0393 C9H7O3+ 1 163.039 2.31
  202.0777 C16H10+ 1 202.0777 -0.01
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  57.0699 5006581 69
  71.0855 5208180 72
  149.0232 72058304 999
  163.0393 871863.4 12
  202.0777 6966410.5 96
//