ACCESSION: MSBNK-Chubu_Univ-UT000301
RECORD_TITLE: LTB5; 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$NAME: LTB5
CH$NAME: 5S,12R-dihydroxy-6Z,8E,10E,14Z,17Z-eicosapentaenoic acid
CH$NAME: 5,12-Dihydroxy-6,8,10,14,17-icosapentaenoic acid
CH$COMPOUND_CLASS: Natural Product; Lipid; Eicosanoid
CH$FORMULA: C₂₀H₃₀O₄
CH$EXACT_MASS: 334.21441
CH$SMILES: CCC=CCC=CCC(O)C=CC=CC=CC(O)CCCC(O)=O
CH$IUPAC: InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h3-4,6-11,14-15,18-19,21-22H,2,5,12-13,16-17H2,1H3,(H,23,24)/b4-3-,8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1
CH$LINK: CAS 88763-92-2
CH$LINK: LIPIDBANK XPR4102
CH$LINK: NIKKAJI J373.697K
CH$LINK: INCHIKEY BISQPGCQOHLHQK-HDNPQISLSA-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$SPLASH: splash10-001j-0829000000-0a8e49082c2592c2e26d
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  109.120 50000.0 16
  111.093 18750.0 6
  123.120 15625.0 5
  128.960 68750.0 22
  147.120 9375.0 3
  149.040 15625.0 5
  151.120 262500.0 85
  155.040 31250.0 10
  158.960 37500.0 12
  159.200 18750.0 6
  161.068 200000.0 64
  165.143 18750.0 6
  167.040 9375.0 3
  173.040 31250.0 10
  176.800 9375.0 3
  177.040 165625.0 53
  179.073 109375.0 35
  181.049 156250.0 50
  187.120 12500.0 4
  191.200 15625.0 5
  195.072 2543750.0 820
  195.520 6250.0 2
  201.138 165625.0 53
  203.120 9375.0 3
  205.011 187500.0 60
  207.200 9375.0 3
  217.040 9375.0 3
  220.000 25000.0 8
  220.160 9375.0 3
  223.040 9375.0 3
  237.120 9375.0 3
  243.177 59375.0 19
  253.120 90625.0 29
  255.040 12500.0 4
  261.120 12500.0 4
  271.192 381250.0 123
  289.040 6250.0 2
  297.040 37500.0 12
  297.440 18750.0 6
  315.119 1021875.0 329
  333.113 3100000.0 999
//