ACCESSION: MSBNK-Athens_Univ-AU505909
RECORD_TITLE: Benzyl methacrylate; GC-APCI-QTOF; MS2; CE: 40 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 5059

CH$NAME: Benzyl methacrylate
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C₁₁H₁₂O₂
CH$EXACT_MASS: 176.0837
CH$SMILES: CC(=C)C(=O)OCC1=CC=CC=C1
CH$IUPAC: InChI=1S/C11H12O2/c1-9(2)11(12)13-8-10-6-4-3-5-7-10/h3-7H,1,8H2,2H3
CH$LINK: CAS 2495-37-6
CH$LINK: PUBCHEM CID:17236
CH$LINK: INCHIKEY AOJOEFVRHOZDFN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 16315

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 10.810 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 176.0855
MS$FOCUSED_ION: PRECURSOR_M/Z 176.0832
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$SPLASH: splash10-00or-1900000000-327bfd7e133069490289
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0534 C7H7+ 1 91.0542 -8.55
  115.0551 C9H7+ 1 115.0542 7.79
  116.0617 C9H8+ 1 116.0621 -2.64
  127.0542 C10H7+ 1 127.0542 -0.36
  128.0627 C10H8+ 1 128.0621 5.05
  129.0689 C10H9+ 1 129.0699 -7.44
  131.0842 C10H11+ 1 131.0855 -9.94
  145.0679 C10H9O+ 1 145.0648 21.37
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  91.0534 460 552
  115.0551 724 869
  116.0617 288 345
  127.0542 104 124
  128.0627 832 999
  129.0689 592 710
  131.0842 276 331
  145.0679 168 201
//