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MassBank Record: MSBNK-MSSJ-MSJ00041

RvD1; LC-ESI-QQ; MS2; [M-H]-; Negative

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-MSSJ-MSJ00041
RECORD_TITLE: RvD1; 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)
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$CHROMATOGRAPHY: SOLVENT A Water/Acetic acid (100/0.1, v/v)
AC$CHROMATOGRAPHY: SOLVENT 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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