ACCESSION: MSBNK-Athens_Univ-AU503001
RECORD_TITLE: Nonanal; 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 5030

CH$NAME: Nonanal
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C₉H₁₈O
CH$EXACT_MASS: 142.1358
CH$SMILES: CCCCCCCCC=O
CH$IUPAC: InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h9H,2-8H2,1H3
CH$LINK: CAS 124-19-6
CH$LINK: CHEBI 84268
CH$LINK: LIPIDMAPS LMFA06000040
CH$LINK: PUBCHEM CID:31289
CH$LINK: INCHIKEY GYHFUZHODSMOHU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 29029

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 8.507 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 263.988
MS$FOCUSED_ION: PRECURSOR_M/Z 143.143
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$SPLASH: splash10-066r-9000000000-341c8bbed8f08711c407
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0702 C4H9+ 1 57.0699 5.32
  69.0695 C5H9+ 1 69.0699 -5.22
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  57.0702 148 724
  69.0695 204 999
//