ACCESSION: MSBNK-Athens_Univ-AU504602
RECORD_TITLE: Methyl benzoate; GC-APCI-QTOF; MS2; CE: 20 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 5046

CH$NAME: Methyl benzoate
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C₈H₈O₂
CH$EXACT_MASS: 136.0524
CH$SMILES: COC(=O)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3
CH$LINK: CAS 93-58-3
CH$LINK: CHEBI 72775
CH$LINK: KEGG C20645
CH$LINK: PUBCHEM CID:7150
CH$LINK: INCHIKEY QPJVMBTYPHYUOC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6883

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 8.475 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 137.0585
MS$FOCUSED_ION: PRECURSOR_M/Z 137.0597
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$SPLASH: splash10-052u-4900000000-daa093f076ab479ebb92
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0544 C7H7+ 1 91.0542 2.04
  95.0488 C6H7O+ 1 95.0491 -3.72
  105.0327 C7H5O+ 1 105.0335 -7.32
  135.0437 C8H7O2+ 1 135.0441 -2.59
  137.0601 C8H9O2+ 1 137.0597 2.96
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  91.0544 212 670
  95.0488 128 404
  105.0327 316 999
  135.0437 136 429
  137.0601 272 859
//