ACCESSION: MSBNK-Athens_Univ-AU505201
RECORD_TITLE: 2-Ethylhexyl acrylate; GC-APCI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2021.04.20
AUTHORS: Chrysoula Kanakaki, Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2021 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 5052

CH$NAME: 2-Ethylhexyl acrylate
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C₁₁H₂₀O₂
CH$EXACT_MASS: 184.1463
CH$SMILES: CCCCC(CC)COC(=O)C=C
CH$IUPAC: InChI=1S/C11H20O2/c1-4-7-8-10(5-2)9-13-11(12)6-3/h6,10H,3-5,7-9H2,1-2H3
CH$LINK: CAS 103-11-7
CH$LINK: CHEBI 82465
CH$LINK: KEGG C19420
CH$LINK: PUBCHEM CID:7636
CH$LINK: INCHIKEY GOXQRTZXKQZDDN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7354

AC$INSTRUMENT: Bruker 450 GC coupled to maXis Impact
AC$INSTRUMENT_TYPE: GC-APCI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Rxi-5Sil MS column, 30m, 0.25mm i.d., 0.25µm film thickness, Restek
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE_GRADIENT 55oC at 0 min, 55oC at 3 min, 180oC at 11.33 min with 15oC/min, 280oC at 26.72 min with 6.5oC/min, 280oC at 31.72 min, 300oC at 33.72 min with 10oC/min, 300oC at 39 min
AC$CHROMATOGRAPHY: FLOW_RATE 1.5 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.306 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 147.0816
MS$FOCUSED_ION: PRECURSOR_M/Z 185.1536
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.16.0

PK$SPLASH: splash10-000i-0900000000-4f593ae1a104144cf2bb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  137.0978 C9H13O+ 1 137.0961 12.35
  139.1144 C9H15O+ 1 139.1117 18.97
  185.1547 C11H21O2+ 1 185.1536 5.84
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  137.0978 176 493
  139.1144 356 999
  185.1547 312 875
//