MassBank Record: MSJ00052



 LXA4-[19,19,20,20,20-d5]; LC-ESI-QQ; MS2; Negative; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MSJ00052
RECORD_TITLE: LXA4-[19,19,20,20,20-d5]; LC-ESI-QQ; MS2; Negative; [M-H]-
DATE: 2017.07.13 (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
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$CHROMATOGRAPHY: SOLVENT A) Water/Acetic acid (100/0.1, v/v) B) Acetonitrile/Acetic acid (100/0.1, v/v)
MS$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 //

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