ACCESSION: MSBNK-Athens_Univ-AU507901
RECORD_TITLE: Dodecanoic acid; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 11.248 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 201.1855
MS$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$SPLASH: splash10-00di-0910000000-03c13025c003c3443109
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0916 C6H13O2+ 1 117.091 5.49
  129.0918 C7H13O2+ 1 129.091 6.07
  135.1188 C10H15+ 1 135.1168 14.86
  143.1085 C8H15O2+ 1 143.1067 12.92
  153.1302 C10H17O+ 1 153.1274 18.65
  154.1337 C10H18O+ 1 154.1352 -9.68
  155.1461 C10H19O+ 1 155.143 19.96
  157.1255 C9H17O2+ 1 157.1223 20.22
  158.1284 C9H18O2+ 1 158.1301 -11.13
  171.1406 C10H19O2+ 1 171.138 15.4
  173.1555 C10H21O2+ 1 173.1536 11.12
  174.1599 C10H22O2+ 1 174.1614 -8.81
  199.1715 C12H23O2+ 1 199.1693 11.29
  200.177 C12H24O2+ 1 200.1771 -0.37
  201.186 C12H25O2+ 1 201.1849 5.63
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  117.0916 380 7
  129.0918 1136 23
  135.1188 1136 23
  143.1085 388 7
  153.1302 1592 32
  154.1337 284 5
  155.1461 1512 30
  157.1255 3208 65
  158.1284 460 9
  171.1406 416 8
  173.1555 48748 999
  174.1599 3460 70
  199.1715 812 16
  200.177 516 10
  201.186 10896 223
//