ACCESSION: MSBNK-BS-BS003885
RECORD_TITLE: Undecanoic acid; LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2014.08.19)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Undecanoic acid
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₁H₂₂O₂
CH$EXACT_MASS: 186.1620
CH$SMILES: C(C(C(C(C(C(C(C(C(C(C(=O)O[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])([H])[H]
CH$IUPAC: InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)
CH$LINK: CAS 112-37-8
CH$LINK: COMPTOX DTXSID8021690
CH$LINK: INCHIKEY ZDPHROOEEOARMN-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:8180

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 0.013
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.846-1505.07
AC$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 1313.4 sec

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

PK$SPLASH: splash10-000i-0900000000-d09512035285f332d56c
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  185.1559 999 999
  185.5861 9 9
  186.1588 111 111
  187.1607 9 9
  253.1421 10 10
  285.0801 9 9
  315.1126 10 10
  393.2988 38 38
  394.3022 10 10
  454.2390 10 10
  595.4266 9 9
//