ACCESSION: MSBNK-Athens_Univ-AU505107
RECORD_TITLE: Cyclohexyl 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 5051

CH$NAME: Cyclohexyl methacrylate
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C₁₀H₁₆O₂
CH$EXACT_MASS: 168.1150
CH$SMILES: CC(=C)C(=O)OC1CCCCC1
CH$IUPAC: InChI=1S/C10H16O2/c1-8(2)10(11)12-9-6-4-3-5-7-9/h9H,1,3-7H2,2H3
CH$LINK: CAS 101-43-9
CH$LINK: PUBCHEM CID:7561
CH$LINK: INCHIKEY OIWOHHBRDFKZNC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7280

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 9.561 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 168.1129
MS$FOCUSED_ION: PRECURSOR_M/Z 168.1145
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$SPLASH: splash10-00di-0900000000-a0b9828c60c3c5fdebed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0666 C8H9O+ 1 121.0648 15.01
  123.0795 C8H11O+ 1 123.0804 -7.74
  135.081 C9H11O+ 1 135.0804 4.29
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  121.0666 124 999
  123.0795 108 870
  135.081 104 837
//