ACCESSION: MSBNK-Athens_Univ-AU504102
RECORD_TITLE: Methyl n-octanoate; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 8.699 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 159.1407
MS$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$SPLASH: splash10-0a4i-9400000000-8ade19fe108c8e52a779
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0554 C4H7+ 1 55.0542 21.41
  57.0709 C4H9+ 1 57.0699 18.47
  57.0898 CH13O2+ 1 57.091 -21.4
  59.0494 C3H7O+ 1 59.0491 4.45
  71.0488 C4H7O+ 1 71.0491 -5.42
  73.0636 C4H9O+ 1 73.0648 -16.89
  89.0593 C4H9O2+ 1 89.0597 -4.8
  103.0749 C5H11O2+ 1 103.0754 -4.54
  115.0753 C6H11O2+ 1 115.0754 -0.34
  117.0904 C6H13O2+ 1 117.091 -5.3
  125.0962 C8H13O+ 1 125.0961 1.05
  159.1416 C9H19O2+ 1 159.138 22.79
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  55.0554 740 513
  57.0709 1440 999
  57.0898 112 77
  59.0494 488 338
  71.0488 184 127
  73.0636 172 119
  89.0593 108 74
  103.0749 156 108
  115.0753 204 141
  117.0904 344 238
  125.0962 180 124
  159.1416 856 593
//