MassBank Record: MSJ00044



 MaR1; LC-ESI-QQ; MS2; [M-H]-; Negative 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MSJ00044
RECORD_TITLE: MaR1; LC-ESI-QQ; MS2; [M-H]-; Negative
DATE: 2017.07.13 (2016.11.04)
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: Serhan CN, Yang R, Martinod K, Kasuga K et al., J Exp Med, 2009, 206(1), pp 15-23.
COMMENT: Chemical was purchased from CAY10878 (Lot 0441039-18)
COMMENT: Diagnostic ions: 359.1, 250.0, 246.1, 221.0, 140.9, 113.6

CH$NAME: MaR1 CH$NAME: Maresin 1 CH$NAME: 7R,14S-dihydroxy-4Z,8E,12Z,16Z,19Z-docosahexaenoic acid CH$NAME: 7R,14S-dihydroxy DHA CH$COMPOUND_CLASS: Natural Product; Lipid CH$FORMULA: C22H32O4 CH$EXACT_MASS: 360.23006 CH$SMILES: CC/C=C\C/C=C\C[C@@H](/C=C\C=C\C=C\[C@@H](C/C=C\CCC(=O)O)O)O CH$IUPAC: InChI=1S/C22H32O4/c1-2-3-4-5-6-10-15-20(23)16-11-7-8-12-17-21(24)18-13-9-14-19-22(25)26/h3-4,6-13,16-17,20-21,23-24H,2,5,14-15,18-19H2,1H3,(H,25,26)/b4-3-,8-7+,10-6-,13-9-,16-11-,17-12+/t20-,21-/m0/s1 CH$LINK: INCHIKEY HLHYXXBCQOUTGK-FHCQLJOMSA-N CH$LINK: PUBCHEM CID:60201795
AC$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 19 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$CHROMATOGRAPHY: RETENTION_TIME 8.80 min AC$CHROMATOGRAPHY: SOLVENT A) Water/Acetic acid (100/0.1, v/v) B) Acetonitrile/Acetic acid (100/0.1, v/v)
MS$FOCUSED_ION: PRECURSOR_M/Z 359.22278 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a6s-1984000000-af76f30dbf69652ba087 PK$NUM_PEAK: 100 PK$PEAK: m/z int. rel.int. 43.0 1281 13 57.0 1101 12 57.8 929 10 59.1 3423 36 59.8 914 10 68.8 1441 15 69.6 672 7 71.0 653 7 81.0 2425 25 81.7 1126 12 83.1 1988 21 92.9 4088 43 93.5 1747 18 94.9 2810 29 95.6 1997 21 97.1 1089 11 104.9 638 7 106.8 1223 13 107.8 3605 38 109.1 10868 114 109.7 1865 20 111.0 3632 38 111.7 659 7 113.0 18614 195 113.6 3452 36 118.6 740 8 121.0 4730 50 122.9 21293 223 123.5 8923 93 131.3 557 6 133.0 1640 17 133.8 1224 13 134.8 4955 52 135.5 4373 46 137.0 13382 140 137.6 2562 27 138.7 2030 21 140.9 4279 45 147.0 3640 38 148.9 7428 78 149.6 1408 15 151.1 5232 55 151.6 1567 16 154.8 1353 14 156.9 1865 20 159.1 5617 59 160.2 2103 22 161.0 6222 65 161.7 2711 28 163.0 3308 35 165.7 876 9 166.8 1165 12 171.2 600 6 172.9 2553 27 173.8 2495 26 175.3 785 8 177.1 42412 444 178.9 6790 71 179.6 1052 11 180.6 1619 17 183.0 3033 32 183.7 818 9 185.3 1165 12 187.1 2912 30 188.9 1343 14 193.3 531 6 199.0 1868 20 201.0 9549 100 202.0 4408 46 202.6 1297 14 205.0 4115 43 206.2 4961 52 207.1 7280 76 215.0 1401 15 217.4 3891 41 221.0 6382 67 221.8 774 8 224.7 659 7 228.1 14817 155 232.0 15206 159 232.5 1803 19 241.1 1277 13 243.0 10301 108 243.5 2666 28 246.1 38802 406 249.1 878 9 250.0 38408 402 250.6 7055 74 261.1 1677 18 268.9 2223 23 269.5 952 10 271.4 1009 11 278.9 5485 57 279.6 917 10 287.1 1385 15 297.1 20935 219 315.1 730 8 323.2 2053 21 341.1 4754 50 359.1 95401 999 //

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