ACCESSION: MSBNK-Athens_Univ-AU505601
RECORD_TITLE: Butyl stearate; GC-APCI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 22.597 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 283.2621
MS$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$SPLASH: splash10-000i-0091000000-c486030428c50e1e3e11
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  157.1242 C9H17O2+ 1 157.1223 11.95
  159.1404 C9H19O2+ 1 159.138 15.35
  163.1499 C12H19+ 1 163.1481 10.79
  171.1394 C10H19O2+ 1 171.138 8.16
  185.1562 C11H21O2+ 1 185.1536 14.12
  209.1904 C14H25O+ 1 209.19 1.82
  241.2191 C15H29O2+ 1 241.2162 12.12
  247.2407 C18H31+ 1 247.242 -5.24
  265.2539 C18H33O+ 1 265.2526 5.11
  266.2575 C18H34O+ 1 266.2604 -11.03
  283.2641 C18H35O2+ 1 283.2632 3.35
  284.2732 C18H36O2+ 1 284.271 7.72
  285.2785 C18H37O2+ 1 285.2788 -1.09
  286.2823 C18H38O2+ 1 286.2866 -15.15
  287.2918 C18H39O2+ 1 287.2945 -9.17
  326.3117 C21H42O2+ 1 326.3179 -19.03
  339.3275 C22H43O2+ 1 339.3258 5.02
  340.3308 C22H44O2+ 1 340.3336 -8.23
  341.3415 C22H45O2+ 1 341.3414 0.26
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  157.1242 136 14
  159.1404 104 11
  163.1499 112 12
  171.1394 236 25
  185.1562 236 25
  209.1904 104 11
  241.2191 216 23
  247.2407 288 31
  265.2539 740 79
  266.2575 180 19
  283.2641 864 93
  284.2732 256 27
  285.2785 9256 999
  286.2823 1612 173
  287.2918 116 12
  326.3117 148 15
  339.3275 1716 185
  340.3308 412 44
  341.3415 312 33
//