ACCESSION: MSBNK-MSSJ-MSJ00052
RECORD_TITLE: LXA4-[19,19,20,20,20-d5]; LC-ESI-QQ; MS2; Negative; [M-H]-
DATE: 2017.07.13 (Created 2016.11.23)
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 CAY10007737 (Lot. 0410966-34)
COMMENT: Diagnostic ions: 356.1, 251.0, 240.2, 115.0

CH$NAME: LXA4-[19,19,20,20,20-d5]
CH$NAME: 5S,6R,15S-trihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid- [19,19,20,20,20-d5]
CH$COMPOUND_CLASS: Natural Product; Lipid
CH$FORMULA: C₂₀H₃₂O₅
CH$EXACT_MASS: 352.22498
CH$SMILES: [2H]C([2H])([2H])C([2H])([2H])CCC[C@@H](\C=C\C=C/C=C/C=C/[C@H]([C@H](CCCC(=O)O)O)O)O
CH$IUPAC: InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18+,19-/m0/s1/i1D3,2D2
CH$LINK: INCHIKEY IXAQOQZEOGMIQS-YUMLLTTFSA-N
CH$LINK: PUBCHEM CID:139291900

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$MASS_SPECTROMETRY: COLLISION_ENERGY 17 eV
AC$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 4.0 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$FOCUSED_ION: PRECURSOR_M/Z 356.2491
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0avl-0985000000-f36e867fda44da442a8e
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  59.1 1152 10
  71.1 1015 9
  83.3 867 8
  93.4 714 6
  95.3 1329 12
  96.8 912 8
  97.8 1300 12
  98.9 4470 40
  99.5 1783 16
  100.9 769 7
  101.6 594 5
  104.6 834 8
  106 830 8
  107.2 1710 15
  107.7 671 6
  108.9 1771 16
  113 1212 11
  114.2 1709 15
  115 75455 683
  115.5 31971 289
  116.9 4603 42
  117.9 3782 34
  118.6 1221 11
  120.1 617 6
  121.4 1023 9
  124.8 1799 16
  126 562 5
  133.1 3177 29
  135 23045 209
  135.6 3144 28
  136.9 620 6
  139.3 577 5
  142.8 4332 39
  144.1 10007 91
  144.9 1763 16
  147.2 1255 11
  154.1 2996 27
  156.8 990 9
  167.6 943 9
  169.2 4723 43
  170.3 3101 28
  171.1 832 8
  174.9 2374 21
  178 1118 10
  180.1 1438 13
  184.5 1437 13
  189.1 8081 73
  191.6 582 5
  192.8 3226 29
  194 3433 31
  196 778 7
  204.2 2907 26
  206.9 1465 13
  219.1 5125 46
  220.5 1171 11
  222.2 76143 689
  222.8 692 6
  233 2370 21
  233.6 777 7
  235.3 627 6
  240.2 81436 737
  244 592 5
  247.7 717 6
  251 5464 49
  251.7 783 7
  253 738 7
  266 932 8
  271.3 1201 11
  276.1 12097 109
  283.7 561 5
  294.3 11706 106
  296.5 731 7
  312 4608 42
  320.1 4535 41
  338.2 10047 91
  356.1 110369 999
//