ACCESSION: MSBNK-Athens_Univ-AU502405
RECORD_TITLE: Propyl benzoate; GC-APCI-QTOF; MS2; CE: 50 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 5024

CH$NAME: Propyl benzoate
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C₁₀H₁₂O₂
CH$EXACT_MASS: 164.0837
CH$SMILES: CCCOC(=O)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C10H12O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
CH$LINK: CAS 2315-68-6
CH$LINK: PUBCHEM CID:16846
CH$LINK: INCHIKEY UDEWPOVQBGFNGE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 15965

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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 10.276 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 123.043
MS$FOCUSED_ION: PRECURSOR_M/Z 165.091
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$SPLASH: splash10-0udi-9000000000-9acff001f3fbff7ffacc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0158 C4H2+ 1 50.0151 13.88
  51.0234 C4H3+ 1 51.0229 8.43
  53.0398 C4H5+ 1 53.0386 22.24
  77.0384 C6H5+ 1 77.0386 -2.5
  79.0542 C6H7+ 1 79.0542 -0.18
  95.049 C6H7O+ 1 95.0491 -1.29
  105.0344 C7H5O+ 1 105.0335 8.21
  115.0536 C9H7+ 1 115.0542 -5.77
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  50.0158 404 288
  51.0234 1400 999
  53.0398 664 473
  77.0384 312 222
  79.0542 252 179
  95.049 892 636
  105.0344 112 79
  115.0536 180 128
//