ACCESSION: MSBNK-Athens_Univ-AU506102
RECORD_TITLE: Dibutyl maleate; GC-APCI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 12.593 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 229.1436
MS$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$SPLASH: splash10-066s-6900000000-1309de80615e7ef6dd6e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0706 C4H9+ 1 57.0699 13.07
  99.0072 C4H3O3+ 1 99.0077 -4.96
  99.0228 C8H3+ 1 99.0229 -0.82
  117.0181 C4H5O4+ 1 117.0182 -1.44
  125.0595 C7H9O2+ 1 125.0597 -1.45
  126.0301 C6H6O3+ 1 126.0311 -8.07
  127.074 C7H11O2+ 1 127.0754 -11.03
  139.039 C7H7O3+ 1 139.039 0.1
  141.0923 C8H13O2+ 1 141.091 9.01
  153.0533 C8H9O3+ 1 153.0546 -8.65
  154.0613 C8H10O3+ 1 154.0624 -7.3
  155.069 C8H11O3+ 1 155.0703 -8.04
  171.0676 C8H11O4+ 1 171.0652 13.92
  173.0796 C8H13O4+ 1 173.0808 -7.27
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  57.0706 1416 654
  99.0072 1956 904
  99.0228 140 64
  117.0181 2160 999
  125.0595 304 140
  126.0301 268 123
  127.074 164 75
  139.039 644 297
  141.0923 224 103
  153.0533 600 277
  154.0613 236 109
  155.069 208 96
  171.0676 164 75
  173.0796 220 101
//