ACCESSION: MSBNK-Athens_Univ-AU504103
RECORD_TITLE: Methyl n-octanoate; GC-APCI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 8.704 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 159.1399
MS$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$SPLASH: splash10-0a4i-9000000000-eaf613577167088f8e7e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0549 C4H7+ 1 55.0542 12.67
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
55.0549 192 999
//