ACCESSION: MSBNK-MSSJ-MSJ00042
RECORD_TITLE: LTB4; LC-ESI-QQ; MS2; [M-H]-; Negative
DATE: 2017.07.13 (Created 2016.10.28)
AUTHORS: Kie Kasuga, Takahiro Suga, Nariyasu Mano (Tohoku University, Tohoku University Hospital)
LICENSE: CC BY
COPYRIGHT: Kie Kasuga, Takahiro Suga, Nariyasu Mano (Tohoku University, Tohoku University Hospital)
COMMENT: Chemical was purchased from CAY20110 (Lot 0439924-0).
COMMENT: Diagnostic ions: 335.1, 317.2, 195.1, 129.0, 115.0, 111.5

CH$NAME: LTB4
CH$NAME: Leukotriene B4
CH$NAME: 5S,12R-dihydroxy-LTB4
CH$NAME: 5S,12R-dihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid
CH$COMPOUND_CLASS: Natural Product; Lipid
CH$FORMULA: C₂₀H₃₂O₄
CH$EXACT_MASS: 336.23006
CH$SMILES: CCCCC/C=C\C[C@H](/C=C/C=C/C=C\[C@H](CCCC(=O)O)O)O
CH$IUPAC: InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1
CH$LINK: CAS 71160-24-2
CH$LINK: CAYMAN 20110
CH$LINK: CHEBI 15647
CH$LINK: KEGG C02165
CH$LINK: LIPIDBANK XPR3101
CH$LINK: NIKKAJI J240.041C
CH$LINK: PUBCHEM CID:5280492
CH$LINK: INCHIKEY VNYSSYRCGWBHLG-AMOLWHMGSA-N

AC$INSTRUMENT: TSQ Vantage, Thermo Scientific coupled to Nexera, Shimadzu
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 18 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Inertsil ODS-3, (C18, 2.1mm i.d. x 100mm, 2 microm) with Inertsil ODS-3 (3 mm i.d. x 10 mm, 5 microm)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0-7 min: 50% B, 7 -12 min: 50% to 100 % B, 12-17 min: 100% B, 17-20 min: 50% B
AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min.
AC$CHROMATOGRAPHY: RETENTION_TIME 8.99 min
AC$CHROMATOGRAPHY: SOLVENT A Water/Acetic acid (100/0.1, v/v)
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile/Acetic acid (100/0.1, v/v)

MS$FOCUSED_ION: PRECURSOR_M/Z 335.22278
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-0619000000-dc49d3f4ab097db18f18
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  115 3679 11
  122.9 10573 32
  123.5 6219 19
  129 15592 47
  129.6 3369 10
  133.1 1976 6
  135.1 7617 23
  142.1 1898 6
  150.4 2306 7
  151 15019 45
  151.5 4901 15
  152.8 6004 18
  155.3 4113 12
  161.1 2621 8
  163.1 7139 22
  167.8 4161 13
  175.1 3222 10
  176.8 5099 15
  177.4 2857 9
  179.2 3285 10
  180.8 7035 21
  181.4 4403 13
  195.1 157751 477
  203.3 14627 44
  205 5499 17
  245 5783 17
  255.1 4723 14
  256.8 1986 6
  273.1 14127 43
  273.7 2423 7
  299 4819 15
  317.2 65573 198
  334.1 7122 22
  335.1 330146 999
//