ACCESSION: MSBNK-Chubu_Univ-UT000247
RECORD_TITLE: 9-HOTrE; LC-ESI-QIT; MS2; CE:25 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 V
AC$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$SPLASH: splash10-00b9-0290000000-949fd4f1624f6e9c6096
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  121.040 6250.0 1
  121.280 9375.0 1
  125.020 12500.0 1
  149.200 15625.0 2
  153.120 28125.0 3
  163.200 6250.0 1
  171.116 4081250.0 437
  171.720 103125.0 11
  172.387 196875.0 21
  172.800 34375.0 4
  173.267 46875.0 5
  174.000 9375.0 1
  176.960 15625.0 2
  177.195 75000.0 8
  177.520 12500.0 1
  178.160 9375.0 1
  183.280 9375.0 1
  185.147 259375.0 28
  185.600 6250.0 1
  187.840 6250.0 1
  191.200 12500.0 1
  192.160 9375.0 1
  193.200 112500.0 12
  193.440 12500.0 1
  195.200 6250.0 1
  197.200 53125.0 6
  203.280 9375.0 1
  205.200 9375.0 1
  209.040 6250.0 1
  220.169 434375.0 47
  221.181 1331250.0 143
  221.840 12500.0 1
  222.000 12500.0 1
  222.160 18750.0 2
  222.640 25000.0 3
  222.960 9375.0 1
  223.200 12500.0 1
  223.520 12500.0 1
  225.360 6250.0 1
  231.231 2240625.0 240
  231.680 31250.0 3
  231.840 21875.0 2
  232.080 15625.0 2
  232.640 12500.0 1
  236.100 1296875.0 139
  236.733 15625.0 2
  237.040 9375.0 1
  237.200 6250.0 1
  237.360 12500.0 1
  239.120 15625.0 2
  248.880 9375.0 1
  249.151 218750.0 23
  257.205 112500.0 12
  257.440 18750.0 2
  265.360 15625.0 2
  273.360 9375.0 1
  275.155 9328125.0 999
  275.987 15625.0 2
  276.240 21875.0 2
  276.400 6250.0 1
  291.040 25000.0 3
  293.142 4565625.0 489
//