ACCESSION: MSBNK-Chubu_Univ-UT000249
RECORD_TITLE: 9-HOTrE; LC-ESI-QIT; MS2; CE:35 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 V
AC$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$SPLASH: splash10-00di-0490000000-ef91cbeda3df72b9e2e0
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  127.040 9375.0 6
  149.040 12500.0 8
  153.040 12500.0 8
  163.040 6250.0 4
  165.440 9375.0 6
  170.747 18750.0 13
  171.085 1487500.0 999
  177.040 53125.0 36
  185.128 153125.0 103
  192.088 125000.0 84
  193.040 71875.0 48
  197.165 62500.0 42
  203.200 6250.0 4
  203.920 6250.0 4
  204.960 9375.0 6
  205.120 15625.0 10
  219.920 115625.0 78
  220.117 521875.0 350
  220.640 12500.0 8
  221.118 1375000.0 923
  221.720 6250.0 4
  222.240 28125.0 19
  223.040 6250.0 4
  231.126 159375.0 107
  231.600 9375.0 6
  236.067 271875.0 183
  247.200 15625.0 10
  249.280 15625.0 10
  255.120 6250.0 4
  257.100 15625.0 10
  265.280 6250.0 4
  273.108 43750.0 29
  275.113 903125.0 607
  293.189 293750.0 197
//