ACCESSION: MSBNK-Athens_Univ-AU502902
RECORD_TITLE: Diethylene glycol monobutyl ether acetate; GC-APCI-QTOF; MS2; CE: 20 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 5029

CH$NAME: Diethylene glycol monobutyl ether acetate
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C₁₀H₂₀O₄
CH$EXACT_MASS: 204.1362
CH$SMILES: CCCCOCCOCCOC(=O)C
CH$IUPAC: InChI=1S/C10H20O4/c1-3-4-5-12-6-7-13-8-9-14-10(2)11/h3-9H2,1-2H3
CH$LINK: CAS 124-17-4
CH$LINK: PUBCHEM CID:31288
CH$LINK: INCHIKEY VXQBJTKSVGFQOL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 29028

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 11.043 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 205.1443
MS$FOCUSED_ION: PRECURSOR_M/Z 205.1434
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$SPLASH: splash10-000i-9000000000-aee7393cc4d09fc27db3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
87.0439 C4H7O2+ 1 87.0441 -1.93
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
87.0439 400 999
//