ACCESSION: MSBNK-Athens_Univ-AU501801
RECORD_TITLE: Diallyl phthalate; GC-APCI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2021.04.19
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 5018

CH$NAME: Diallyl phthalate
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C₁₄H₁₄O₄
CH$EXACT_MASS: 246.0892
CH$SMILES: C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C
CH$IUPAC: InChI=1S/C14H14O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h3-8H,1-2,9-10H2
CH$LINK: CAS 131-17-9
CH$LINK: PUBCHEM CID:8560
CH$LINK: INCHIKEY QUDWYFHPNIMBFC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8242

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 15.015 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 189.0559
MS$FOCUSED_ION: PRECURSOR_M/Z 247.0965
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$SPLASH: splash10-000i-0900000000-64b95faf00876c4c8f49
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  134.1107 C10H14+ 1 134.109 12.65
  149.0265 C8H5O3+ 1 149.0233 21.07
  189.0558 C11H9O3+ 1 189.0546 6.09
  190.06 C11H10O3+ 1 190.0624 -12.84
  191.0656 C11H11O3+ 1 191.0703 -24.67
  247.0942 C14H15O4+ 1 247.0965 -9.28
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  134.1107 132 9
  149.0265 316 22
  189.0558 14128 999
  190.06 1072 75
  191.0656 164 11
  247.0942 400 28
//