MassBank Record: MSJ00041



 RvD1; LC-ESI-QQ; MS2; [M-H]-; Negative 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MSJ00041
RECORD_TITLE: RvD1; LC-ESI-QQ; MS2; [M-H]-; Negative
DATE: 2017.07.13 (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)
PUBLICATION: Kasuga K, Yang R, Porter TF, Serhan CN et al., J Immunol 2008, 181, pp 8677-8687. doi:10.4049/jimmunol.181.12.8677  Hong S, Gronert K, Devchand PR, Moussignac RL, Serhan CN, J Biol Chem 2003, 278(17), 14677-14687. doi:10.1074/jbc.M300218200  Sun YP, Oh SF, Serhan CN et al., J Biol Chem 2007, 282, pp 9323-0334. doi:10.1074/jbc.M609212200
COMMENT: Chemical was purchased from CAY10012554 (Lot 0444872-22).
COMMENT: Diagnostic ions: 375.1, 276.7, 232.9, 203.0, 170.8, 141.0

CH$NAME: RvD1 CH$NAME: Resolvin D1 CH$NAME: 7S,8R,17S-trihydroxy-DHA CH$NAME: 7S,8R,17S-trihydroxy-4Z,9E,11E,13Z,15E,19Z-docosahexaenoic acid CH$COMPOUND_CLASS: Natural Product; Lipid CH$FORMULA: C22H32O5 CH$EXACT_MASS: 376.22498 CH$SMILES: CC/C=C\C[C@@H](/C=C/C=C\C=C\C=C\[C@H]([C@H](C/C=C\CCC(=O)O)O)O)O CH$IUPAC: InChI=1S/C22H32O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-12,15-16,19-21,23-25H,2,13-14,17-18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,20+,21-/m0/s1 CH$LINK: INCHIKEY OIWTWACQMDFHJG-CCFUIAGSSA-N CH$LINK: PUBCHEM CID:44251266
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.75 min AC$CHROMATOGRAPHY: SOLVENT A) Water/Acetic acid (100/0.1, v/v) B) Acetonitrile/Acetic acid (100/0.1, v/v).
MS$FOCUSED_ION: PRECURSOR_M/Z 375.21770 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-00nf-0975000000-d0f01893e74360c8277c PK$NUM_PEAK: 57 PK$PEAK: m/z int. rel.int. 42.8 1074 6 43.7 1137 7 68.9 3641 21 93 1184 7 97.2 11982 70 106.6 1750 10 107.7 2020 12 111.1 2408 14 113 1994 12 117.2 3059 18 119.6 1294 8 121.1 10085 59 123.6 1606 9 124.7 2518 15 133 3396 20 134.1 2432 14 135 31736 186 135.6 7680 45 137.1 1309 8 139.2 1759 10 141.1 170343 999 143.3 1906 11 145 1356 8 157.1 1172 7 161.3 1331 8 162.7 2017 12 163.9 20088 118 164.6 5993 35 170.8 1722 10 171.6 947 6 175.3 2351 14 177.2 1696 10 178.9 2468 14 185.1 1528 9 186.9 1346 8 189 6465 38 189.6 2697 16 196.8 1866 11 199.4 958 6 203 1241 7 214 1273 7 215.1 131270 770 216.8 1812 11 231.8 1353 8 233 84595 496 233.5 28990 170 241 1662 10 244.2 1059 6 259 3121 18 276.7 4085 24 277.3 2428 14 294.9 2606 15 313.1 1023 6 331.4 2334 14 339.2 2486 15 356.9 2228 13 375.1 168259 987 //

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