ACCESSION: MSBNK-Athens_Univ-AU507902
RECORD_TITLE: Dodecanoic acid; 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 5079

CH$NAME: Dodecanoic acid
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C₁₂H₂₄O₂
CH$EXACT_MASS: 200.1776
CH$SMILES: CCCCCCCCCCCC(=O)O
CH$IUPAC: InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)
CH$LINK: CAS 143-07-7
CH$LINK: CHEBI 30805
CH$LINK: KEGG C02679
CH$LINK: LIPIDMAPS LMFA01010012
CH$LINK: PUBCHEM CID:3893
CH$LINK: INCHIKEY POULHZVOKOAJMA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3756

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 11.246 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 201.1848
MS$FOCUSED_ION: PRECURSOR_M/Z 201.1849
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$SPLASH: splash10-00di-2900000000-37da951124dfc7d7cbdc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.24
  55.0548 C4H7+ 1 55.0542 11.13
  57.0698 C4H9+ 1 57.0699 -1.73
  59.0486 C3H7O+ 1 59.0491 -9.14
  69.0696 C5H9+ 1 69.0699 -4.29
  71.0841 C5H11+ 1 71.0855 -20.73
  81.0698 C6H9+ 1 81.0699 -0.39
  83.0862 C6H11+ 1 83.0855 8.43
  87.043 C4H7O2+ 1 87.0441 -12.26
  89.058 C4H9O2+ 1 89.0597 -18.79
  103.0739 C5H11O2+ 1 103.0754 -14.58
  117.0909 C6H13O2+ 1 117.091 -1.08
  125.0954 C8H13O+ 1 125.0961 -5.42
  129.0904 C7H13O2+ 1 129.091 -4.78
  130.0961 C7H14O2+ 1 130.0988 -20.99
  131.1067 C7H15O2+ 1 131.1067 -0.04
  135.1168 C10H15+ 1 135.1168 0.03
  136.1225 C10H16+ 1 136.1247 -16.01
  137.1349 C10H17+ 1 137.1325 17.56
  153.1279 C10H17O+ 1 153.1274 3.51
  157.1233 C9H17O2+ 1 157.1223 6.3
  173.1537 C10H21O2+ 1 173.1536 0.31
  174.1584 C10H22O2+ 1 174.1614 -17.54
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  53.0022 108 29
  55.0548 424 114
  57.0698 520 140
  59.0486 140 37
  69.0696 276 74
  71.0841 196 52
  81.0698 156 42
  83.0862 108 29
  87.043 148 40
  89.058 348 94
  103.0739 584 157
  117.0909 328 88
  125.0954 104 28
  129.0904 2024 547
  130.0961 200 54
  131.1067 344 92
  135.1168 640 172
  136.1225 116 31
  137.1349 100 27
  153.1279 556 150
  157.1233 400 108
  173.1537 3696 999
  174.1584 456 123
//