ACCESSION: MSBNK-Athens_Univ-AU504807
RECORD_TITLE: Butyl methacrylate; GC-APCI-QTOF; MS2; CE: 20 eV; R=35000; [M]+
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 5048

CH$NAME: Butyl methacrylate
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C₈H₁₄O₂
CH$EXACT_MASS: 142.0994
CH$SMILES: CCCCOC(=O)C(=C)C
CH$IUPAC: InChI=1S/C8H14O2/c1-4-5-6-10-8(9)7(2)3/h2,4-6H2,1,3H3
CH$LINK: CAS 97-88-1
CH$LINK: PUBCHEM CID:7354
CH$LINK: INCHIKEY SOGAXMICEFXMKE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7076

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 7.083 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 142.0977
MS$FOCUSED_ION: PRECURSOR_M/Z 142.0988
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.16.0

PK$SPLASH: splash10-0a4i-9200000000-434c9c4ccc0a2b632824
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0629 C4H8+ 1 56.0621 14.72
  59.0504 C3H7O+ 1 59.0491 20.51
  113.0623 C6H9O2+ 1 113.0597 23
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  56.0629 260 999
  59.0504 144 553
  113.0623 120 461
//