ACCESSION: MSBNK-Athens_Univ-AU504101
RECORD_TITLE: Methyl n-octanoate; GC-APCI-QTOF; MS2; CE: 10 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 5041

CH$NAME: Methyl n-octanoate
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C₉H₁₈O₂
CH$EXACT_MASS: 158.1307
CH$SMILES: CCCCCCCC(=O)OC
CH$IUPAC: InChI=1S/C9H18O2/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3
CH$LINK: CAS 111-11-5
CH$LINK: LIPIDMAPS LMFA07010446
CH$LINK: PUBCHEM CID:8091
CH$LINK: INCHIKEY JGHZJRVDZXSNKQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7800

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 8.706 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 159.1402
MS$FOCUSED_ION: PRECURSOR_M/Z 159.138
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$SPLASH: splash10-0a4i-0900000000-c78dd91a20ea6598f3b2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.071 C4H9+ 1 57.0699 18.99
  103.0756 C5H11O2+ 1 103.0754 2.84
  115.0755 C6H11O2+ 1 115.0754 0.95
  117.0916 C6H13O2+ 1 117.091 5.48
  125.0963 C8H13O+ 1 125.0961 1.55
  127.1115 C8H15O+ 1 127.1117 -1.89
  129.0887 C7H13O2+ 1 129.091 -18
  131.1051 C7H15O2+ 1 131.1067 -12.18
  157.1249 C9H17O2+ 1 157.1223 16.68
  159.1404 C9H19O2+ 1 159.138 15.36
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  57.071 180 9
  103.0756 508 28
  115.0755 108 5
  117.0916 556 30
  125.0963 456 25
  127.1115 180 9
  129.0887 128 7
  131.1051 204 11
  157.1249 268 14
  159.1404 18008 999
//