ACCESSION: MSBNK-RIKEN_ReSpect-PT200240
RECORD_TITLE: 16-Hydroxypalmitic acid, 16-Hydroxyhexadecanoic acid, 16-hydroxyhexadecanoic acid, Juniperic acid; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: 16-Hydroxypalmitic acid
CH$NAME: 16-Hydroxyhexadecanoic acid
CH$NAME: 16-hydroxyhexadecanoic acid
CH$NAME: Juniperic acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Hexadecanoic acid
CH$FORMULA: C₁₆H₃₂O₃
CH$EXACT_MASS: 272.429
CH$SMILES: C(CCCCCCCC(=O)O)CCCCCCCO
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: INCHIKEY UGAGPNKCDRTDHP-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

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

PK$SPLASH: splash10-00di-0090000000-51bd55404d6983aeb668
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  84.9378 11.06 88
  128.93 9.071 72
  271.2273 125.4 999
//