ACCESSION: MSBNK-Athens_Univ-AU500602
RECORD_TITLE: Ethyl benzoate; GC-APCI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2021.04.19
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 5006

CH$NAME: Ethyl benzoate
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C₉H₁₀O₂
CH$EXACT_MASS: 150.0681
CH$SMILES: CCOC(=O)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
CH$LINK: CAS 93-89-0
CH$LINK: PUBCHEM CID:7165
CH$LINK: INCHIKEY MTZQAGJQAFMTAQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6897

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 9.295 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 151.0775
MS$FOCUSED_ION: PRECURSOR_M/Z 151.0754
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$SPLASH: splash10-00e9-1900000000-9039c6f42d413a93db41
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0537 C6H7+ 1 79.0542 -7.24
  105.0336 C7H5O+ 1 105.0335 0.69
  122.0368 C7H6O2+ 1 122.0362 4.32
  123.0434 C7H7O2+ 1 123.0441 -5.55
  131.0492 C9H7O+ 1 131.0491 0.31
  135.0452 C8H7O2+ 1 135.0441 8.7
  149.0619 C9H9O2+ 1 149.0597 14.87
  150.0673 C9H10O2+ 1 150.0675 -1.83
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  79.0537 800 379
  105.0336 372 176
  122.0368 312 147
  123.0434 2108 999
  131.0492 1248 591
  135.0452 200 94
  149.0619 676 320
  150.0673 124 58
//