ACCESSION: MSBNK-Athens_Univ-AU505603
RECORD_TITLE: Butyl stearate; GC-APCI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 22.578 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 283.263
MS$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$SPLASH: splash10-000i-0900000000-04b60b8769ce706f38d1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0536 C4H7+ 1 55.0542 -10.68
  121.1013 C9H13+ 1 121.1012 0.77
  123.1159 C9H15+ 1 123.1168 -7.55
  125.0951 C8H13O+ 1 125.0961 -7.83
  131.1085 C7H15O2+ 1 131.1067 14.4
  135.1173 C10H15+ 1 135.1168 3.43
  136.1234 C10H16+ 1 136.1247 -9.3
  137.1343 C10H17+ 1 137.1325 13.49
  139.1126 C9H15O+ 1 139.1117 5.99
  149.1337 C11H17+ 1 149.1325 8.11
  153.1297 C10H17O+ 1 153.1274 14.92
  163.151 C12H19+ 1 163.1481 17.76
  173.1554 C10H21O2+ 1 173.1536 10.43
  285.2832 C18H37O2+ 1 285.2788 15.55
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  55.0536 112 215
  121.1013 144 276
  123.1159 224 430
  125.0951 228 438
  131.1085 116 222
  135.1173 520 999
  136.1234 104 199
  137.1343 132 253
  139.1126 224 430
  149.1337 380 730
  153.1297 104 199
  163.151 356 683
  173.1554 116 222
  285.2832 168 322
//