ACCESSION: MSBNK-BS-BS003870
RECORD_TITLE: Decanoic acid; LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2014.08.18)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Decanoic acid
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₀H₂₀O₂
CH$EXACT_MASS: 172.1463
CH$SMILES: C(C(C(C(C(C(C(C(C(C(=O)O[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])([H])[H]
CH$IUPAC: InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)
CH$LINK: CAS 334-48-5
CH$LINK: COMPTOX DTXSID9021554
CH$LINK: INCHIKEY GHVNFZFCNZKVNT-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:2969

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.012
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8492-1505.11
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min
AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid
AC$CHROMATOGRAPHY: RETENTION_TIME 1175.4 sec

MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-00di-0900000000-6ec01ce9b8fdc68d94a9
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  171.1396 999 999
  172.1428 97 97
  239.1261 17 17
  271.0640 20 20
  301.0963 18 18
  362.0655 10 10
  365.2669 68 68
  366.2699 16 16
  426.2071 34 34
  427.2109 12 12
  427.2362 13 13
  488.2067 19 19
  553.3757 16 16
  559.3947 11 11
  614.3488 14 14
  740.4872 14 14
//