ACCESSION: MSBNK-Athens_Univ-AU505602
RECORD_TITLE: Butyl stearate; GC-APCI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 22.588 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 285.28
MS$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$SPLASH: splash10-000i-0890000000-c98dce83bc3eeaa9b360
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0712 C4H9+ 1 57.0699 23.9
  121.1019 C9H13+ 1 121.1012 6.02
  123.1185 C9H15+ 1 123.1168 13.86
  125.0966 C8H13O+ 1 125.0961 4.12
  129.0932 C7H13O2+ 1 129.091 16.75
  131.1073 C7H15O2+ 1 131.1067 4.82
  135.1173 C10H15+ 1 135.1168 3.82
  137.1308 C10H17+ 1 137.1325 -12.47
  139.1116 C9H15O+ 1 139.1117 -0.76
  143.1074 C8H15O2+ 1 143.1067 5.52
  145.121 C8H17O2+ 1 145.1223 -9.03
  149.1335 C11H17+ 1 149.1325 6.68
  151.1464 C11H19+ 1 151.1481 -11.51
  153.1257 C10H17O+ 1 153.1274 -11.35
  157.1252 C9H17O2+ 1 157.1223 18.6
  159.1406 C9H19O2+ 1 159.138 16.39
  163.1481 C12H19+ 1 163.1481 -0.01
  167.1434 C11H19O+ 1 167.143 2.41
  171.1356 C10H19O2+ 1 171.138 -13.78
  173.1556 C10H21O2+ 1 173.1536 11.75
  177.1632 C13H21+ 1 177.1638 -3.52
  181.159 C12H21O+ 1 181.1587 1.89
  185.1509 C11H21O2+ 1 185.1536 -14.78
  187.1677 C11H23O2+ 1 187.1693 -8.14
  191.1757 C14H23+ 1 191.1794 -19.68
  195.1749 C13H23O+ 1 195.1743 2.73
  209.1862 C14H25O+ 1 209.19 -18.34
  215.2019 C13H27O2+ 1 215.2006 6.22
  229.2193 C14H29O2+ 1 229.2162 13.39
  247.248 C18H31+ 1 247.242 24.12
  248.2487 C18H32+ 1 248.2499 -4.74
  265.2552 C18H33O+ 1 265.2526 9.91
  266.2629 C18H34O+ 1 266.2604 9.32
  283.2625 C18H35O2+ 1 283.2632 -2.25
  285.2803 C18H37O2+ 1 285.2788 5.4
  286.2874 C18H38O2+ 1 286.2866 2.78
  287.2901 C18H39O2+ 1 287.2945 -15.27
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  57.0712 224 58
  121.1019 216 56
  123.1185 124 32
  125.0966 312 81
  129.0932 372 96
  131.1073 164 42
  135.1173 632 164
  137.1308 172 44
  139.1116 440 114
  143.1074 152 39
  145.121 168 43
  149.1335 260 67
  151.1464 152 39
  153.1257 292 76
  157.1252 144 37
  159.1406 156 40
  163.1481 212 55
  167.1434 276 71
  171.1356 112 29
  173.1556 148 38
  177.1632 224 58
  181.159 252 65
  185.1509 200 52
  187.1677 160 41
  191.1757 220 57
  195.1749 268 69
  209.1862 136 35
  215.2019 116 30
  229.2193 144 37
  247.248 424 110
  248.2487 140 36
  265.2552 456 118
  266.2629 148 38
  283.2625 232 60
  285.2803 3832 999
  286.2874 764 199
  287.2901 124 32
//