ACCESSION: MSBNK-Chubu_Univ-UT000248
RECORD_TITLE: 9-HOTrE; LC-ESI-QIT; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$SPLASH: splash10-00fr-0390000000-d0aa4e6a498cc53c4c32
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  121.120 6250.0 2
  125.053 25000.0 7
  149.200 9375.0 2
  153.120 18750.0 5
  163.080 6250.0 2
  167.120 9375.0 2
  171.093 2728125.0 718
  172.000 12500.0 3
  177.131 75000.0 20
  183.040 6250.0 2
  185.110 296875.0 78
  189.040 6250.0 2
  192.160 59375.0 16
  193.127 146875.0 39
  195.200 6250.0 2
  197.080 62500.0 16
  218.000 18750.0 5
  219.200 9375.0 2
  220.107 740625.0 195
  220.720 15625.0 4
  221.136 1284375.0 338
  222.160 9375.0 2
  222.480 6250.0 2
  231.183 818750.0 216
  231.600 9375.0 2
  233.120 6250.0 2
  236.073 700000.0 184
  247.120 12500.0 3
  249.152 100000.0 26
  257.142 96875.0 26
  259.253 15625.0 4
  265.120 12500.0 3
  273.280 15625.0 4
  275.155 3793750.0 999
  275.600 15625.0 4
  291.040 6250.0 2
  293.150 1378125.0 363
//