ACCESSION: MSBNK-Athens_Univ-AU504701
RECORD_TITLE: Isobutyl methacrylate; 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 5047

CH$NAME: Isobutyl methacrylate
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C₈H₁₄O₂
CH$EXACT_MASS: 142.0994
CH$SMILES: CC(C)COC(=O)C(=C)C
CH$IUPAC: InChI=1S/C8H14O2/c1-6(2)5-10-8(9)7(3)4/h6H,3,5H2,1-2,4H3
CH$LINK: CAS 97-86-9
CH$LINK: PUBCHEM CID:7352
CH$LINK: INCHIKEY RUMACXVDVNRZJZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7074

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 35.694 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 577.5217
MS$FOCUSED_ION: PRECURSOR_M/Z 143.1067
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$SPLASH: splash10-004o-0900000000-12532eb3ff45f3dd04ef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  125.0978 C8H13O+ 1 125.0961 14.04
  143.1086 C8H15O2+ 1 143.1067 13.24
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  125.0978 152 999
  143.1086 152 999
//