ACCESSION: MSBNK-RIKEN-PR100487
RECORD_TITLE: 16-Hydroxyhexadecanoic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: 16-Hydroxyhexadecanoic acid
CH$NAME: 16-Hydroxypalmitic acid
CH$NAME: Juniperic acid
CH$COMPOUND_CLASS: Fatty acids
CH$FORMULA: C₁₆H₃₂O₃
CH$EXACT_MASS: 272.23514
CH$SMILES: OCCCCCCCCCCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19)
CH$LINK: CAS 506-13-8
CH$LINK: CHEMSPIDER 10034
CH$LINK: LIPIDBANK DFA0317
CH$LINK: LIPIDMAPS LMFA01050051
CH$LINK: PUBCHEM CID:10466
CH$LINK: INCHIKEY UGAGPNKCDRTDHP-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6060133

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 271.22733
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00di-0090000000-51bd55404d6983aeb668
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  84.9378 11.06 88
  128.9300 9.071 72
  271.2273 125.4 999
//