ACCESSION: MSBNK-Athens_Univ-AU506103
RECORD_TITLE: Dibutyl maleate; GC-APCI-QTOF; MS2; CE: 30 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 5061

CH$NAME: Dibutyl maleate
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C₁₂H₂₀O₄
CH$EXACT_MASS: 228.1362
CH$SMILES: CCCCOC(=O)C=CC(=O)OCCCC
CH$IUPAC: InChI=1S/C12H20O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h7-8H,3-6,9-10H2,1-2H3
CH$LINK: CAS 105-76-0
CH$LINK: PUBCHEM CID:7774
CH$LINK: INCHIKEY JBSLOWBPDRZSMB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7486

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 12.596 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 229.1425
MS$FOCUSED_ION: PRECURSOR_M/Z 229.1434
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$SPLASH: splash10-0002-9300000000-1f6593ebc236952b5b4c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.054 C4H7+ 1 55.0542 -3.59
  57.0705 C4H9+ 1 57.0699 11.72
  99.0076 C4H3O3+ 1 99.0077 -0.98
  100.0137 C4H4O3+ 1 100.0155 -17.61
  117.0179 C4H5O4+ 1 117.0182 -3.18
  125.0599 C7H9O2+ 1 125.0597 1.53
  139.039 C7H7O3+ 1 139.039 -0.04
  141.0937 C8H13O2+ 1 141.091 19.37
  153.055 C8H9O3+ 1 153.0546 2.55
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  55.054 188 70
  57.0705 832 311
  99.0076 2668 999
  100.0137 144 53
  117.0179 604 226
  125.0599 136 50
  139.039 116 43
  141.0937 124 46
  153.055 148 55
//