ACCESSION: MSBNK-Chubu_Univ-UT000244
RECORD_TITLE: 9-HOTrE; LC-ESI-QIT; MS2; CE:10 V; [M-H]-
DATE: 2016.01.19 (Created 2007.10.19, modified 2011.08.03)
AUTHORS: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo
LICENSE: CC BY-NC-SA

CH$NAME: 9-HOTrE
CH$NAME: 9S-hydroxy-10E,12Z,15Z-octadecatrienoic acid
CH$NAME: 9(S)-HOTrE
CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid
CH$FORMULA: C₁₈H₃₀O₃
CH$EXACT_MASS: 294.21949
CH$SMILES: CCC=CCC=CC=CC(O)CCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+/t17-/m1/s1
CH$LINK: CAS 89886-42-0
CH$LINK: CAYMAN 39420
CH$LINK: INCHIKEY RIGGEAZDTKMXSI-MEBVTJQTSA-N

AC$INSTRUMENT: 4000Q TRAP, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QIT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: IGNORE rel.val. < 0.5
MS$DATA_PROCESSING: WHOLE Analyst 1.4.2

PK$SPLASH: splash10-0006-0090000000-9477436e486fbb932fee
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  171.171 1328125.0 52
  171.750 21875.0 1
  172.080 28125.0 1
  172.240 25000.0 1
  172.573 31250.0 1
  173.120 28125.0 1
  173.787 21875.0 1
  177.280 15625.0 1
  221.235 325000.0 13
  222.240 15625.0 1
  222.800 25000.0 1
  231.266 1300000.0 51
  231.950 15625.0 1
  232.240 18750.0 1
  232.733 15625.0 1
  236.178 918750.0 36
  236.720 15625.0 1
  237.280 25000.0 1
  275.254 9465625.0 373
  275.948 187500.0 7
  276.247 259375.0 10
  276.580 115625.0 5
  276.860 28125.0 1
  277.200 15625.0 1
  293.146 25340625.0 999
  293.939 71875.0 3
  294.140 18750.0 1
//