ACCESSION: MSBNK-Athens_Univ-AU505604
RECORD_TITLE: Butyl stearate; GC-APCI-QTOF; MS2; CE: 40 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 5056

CH$NAME: Butyl stearate
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C₂₂H₄₄O₂
CH$EXACT_MASS: 340.3341
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCCCC
CH$IUPAC: InChI=1S/C22H44O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h3-21H2,1-2H3
CH$LINK: CAS 123-95-5
CH$LINK: CHEBI 85983
CH$LINK: PUBCHEM CID:31278
CH$LINK: INCHIKEY ULBTUVJTXULMLP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 29018

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 22.579 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 283.262
MS$FOCUSED_ION: PRECURSOR_M/Z 341.3414
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$SPLASH: splash10-0a4i-9500000000-41f9609cf69361da2bf6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0711 C4H9+ 1 57.0699 21.05
  71.0864 C5H11+ 1 71.0855 11.97
  125.0963 C8H13O+ 1 125.0961 1.45
  135.1183 C10H15+ 1 135.1168 10.89
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  57.0711 388 999
  71.0864 120 308
  125.0963 116 298
  135.1183 180 463
//