ACCESSION: MSBNK-Chubu_Univ-UT000246
RECORD_TITLE: 9-HOTrE; LC-ESI-QIT; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$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$SPLASH: splash10-004l-0190000000-bdf5c67464a711cc0fa4
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  121.040 18750.0 1
  170.613 46875.0 3
  171.137 4187500.0 308
  171.840 90625.0 7
  172.177 221875.0 16
  172.720 84375.0 6
  173.200 18750.0 1
  173.360 18750.0 1
  173.600 18750.0 1
  173.893 12500.0 1
  174.640 9375.0 1
  175.120 9375.0 1
  176.100 15625.0 1
  176.320 9375.0 1
  177.228 90625.0 7
  185.120 34375.0 3
  185.280 25000.0 2
  192.240 9375.0 1
  193.176 96875.0 7
  194.240 9375.0 1
  197.040 28125.0 2
  220.189 153125.0 11
  220.400 43750.0 3
  220.640 18750.0 1
  221.193 1109375.0 82
  221.592 28125.0 2
  221.840 37500.0 3
  222.080 18750.0 1
  222.460 18750.0 1
  222.820 9375.0 1
  223.400 15625.0 1
  224.000 9375.0 1
  225.520 9375.0 1
  231.235 2893750.0 213
  231.960 12500.0 1
  232.160 25000.0 2
  232.560 21875.0 2
  232.780 18750.0 1
  233.140 12500.0 1
  236.127 1575000.0 116
  236.720 15625.0 1
  236.920 18750.0 1
  237.340 21875.0 2
  237.520 15625.0 1
  239.040 9375.0 1
  249.069 71875.0 5
  249.360 21875.0 2
  257.280 37500.0 3
  257.580 9375.0 1
  273.120 15625.0 1
  275.193 13590625.0 999
  275.911 175000.0 13
  276.560 15625.0 1
  293.145 10240625.0 753
  293.936 12500.0 1
//