ACCESSION: MSBNK-Athens_Univ-AU506101
RECORD_TITLE: Dibutyl maleate; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 12.586 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 229.1434
MS$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$SPLASH: splash10-00di-0900000000-28113ea0a7a7dd701c77
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.071 C4H9+ 1 57.0699 18.93
  99.0068 C4H3O3+ 1 99.0077 -8.33
  117.0175 C4H5O4+ 1 117.0182 -6.26
  127.0757 C7H11O2+ 1 127.0754 2.58
  129.0914 C7H13O2+ 1 129.091 2.67
  141.092 C8H13O2+ 1 141.091 6.89
  142.0956 C8H14O2+ 1 142.0988 -23.05
  153.0573 C8H9O3+ 1 153.0546 17.47
  154.0641 C8H10O3+ 1 154.0624 10.67
  155.0718 C8H11O3+ 1 155.0703 9.96
  156.0786 C8H12O3+ 1 156.0781 3.19
  157.1249 C9H17O2+ 1 157.1223 16.19
  171.0683 C8H11O4+ 1 171.0652 17.95
  173.0829 C8H13O4+ 1 173.0808 11.8
  174.0888 C8H14O4+ 1 174.0887 0.69
  229.1448 C12H21O4+ 1 229.1434 6.16
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  57.071 288 100
  99.0068 284 99
  117.0175 764 267
  127.0757 112 39
  129.0914 136 47
  141.092 228 79
  142.0956 116 40
  153.0573 192 67
  154.0641 496 173
  155.0718 588 205
  156.0786 104 36
  157.1249 104 36
  171.0683 200 69
  173.0829 2856 999
  174.0888 272 95
  229.1448 584 204
//