ACCESSION: MSBNK-Athens_Univ-AU505707
RECORD_TITLE: tert-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 5057

CH$NAME: tert-Butyl methacrylate
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C₈H₁₄O₂
CH$EXACT_MASS: 142.0994
CH$SMILES: CC(=C)C(=O)OC(C)(C)C
CH$IUPAC: InChI=1S/C8H14O2/c1-6(2)7(9)10-8(3,4)5/h1H2,2-5H3
CH$LINK: CAS 585-07-9
CH$LINK: PUBCHEM CID:11448
CH$LINK: INCHIKEY SJMYWORNLPSJQO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10964

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 5.596 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 142.0978
MS$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$SPLASH: splash10-0a4i-9000000000-47c8dcf05e6570d60f13
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0626 C4H8+ 1 56.0621 9.69
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
56.0626 140 999
//