ACCESSION: MSBNK-MSSJ-MSJ00044
RECORD_TITLE: MaR1; LC-ESI-QQ; MS2; [M-H]-; Negative
DATE: 2017.07.13 (Created 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$CHROMATOGRAPHY: SOLVENT A Water/Acetic acid (100/0.1, v/v)
AC$CHROMATOGRAPHY: SOLVENT 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
//