ACCESSION: MSBNK-BS-BS003880
RECORD_TITLE: Tridecanoic 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$NAME: Tridecanoic acid
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₃H₂₆O₂
CH$EXACT_MASS: 214.1933
CH$SMILES: C(C(C(C(C(C(C(C(C(C(C(C(C(=O)O[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])([H])[H]
CH$IUPAC: InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)
CH$LINK: CAS 638-53-9
CH$LINK: COMPTOX DTXSID4021684
CH$LINK: INCHIKEY SZHOJFHSIKHZHA-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:12530

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8456-1505.06
AC$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 1567.8 sec

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

PK$SPLASH: splash10-03di-0090000000-2dadd8baad50427686a7
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  213.1871 999 999
  214.1901 139 139
  215.1921 12 12
  281.1739 29 29
  313.1112 46 46
  314.1136 12 12
  343.1434 18 18
  449.3617 55 55
  450.3641 14 14
  510.3004 14 14
  511.3296 14 14
  679.5208 17 17
  685.5381 10 10
//