ACCESSION: MSBNK-Keio_Univ-KO009283
RECORD_TITLE: Tetrahydropalmatine; LC-ESI-IT; MS2; m/z: 356; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID T041

CH$NAME: Tetrahydropalmatine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₂₅NO₄
CH$EXACT_MASS: 355.17836
CH$SMILES: COc(c4)c(OC)cc(c34)C(C1)N(CC3)Cc(c(OC)2)c(ccc(OC)2)1
CH$IUPAC: InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3
CH$LINK: CAS 10097-84-4
CH$LINK: CHEBI 16563
CH$LINK: KEGG C02890
CH$LINK: NIKKAJI J31.846I
CH$LINK: PUBCHEM SID:5820
CH$LINK: INCHIKEY AEQDJSLRWYMAQI-UHFFFAOYSA-N

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 1.00

MS$FOCUSED_ION: PRECURSOR_M/Z 356
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0006-0900000000-b60d2e388c887dbfcda7
PK$ANNOTATION: m/z struct. num formula mass
  165.1 1 1 C10H13O2 165.09155
  192.1 1 1 C11H14NO2 192.10245
PK$NUM_PEAK: 125
PK$PEAK: m/z int. rel.int.
  101.2 102.81 1
  102.1 1413.35 1
  103.1 13332.26 3
  104.1 5699.05 1
  105.1 23126.31 6
  107.1 12542.70 3
  108.2 1691.99 1
  109.0 4425.53 1
  115.0 1441.88 1
  117.1 1179.32 1
  118.0 19533.52 5
  119.1 13171.32 3
  120.1 17132.48 4
  121.1 12375.64 3
  122.1 6775.85 2
  123.1 3017.11 1
  124.1 1094.74 1
  125.1 1914.05 1
  129.1 555.09 1
  130.1 10360.68 3
  131.1 31122.54 8
  132.1 1401.03 1
  133.1 48062.47 12
  134.1 13581.04 4
  135.1 87170.86 23
  136.1 2611.35 1
  137.1 2024.33 1
  139.1 26936.43 7
  145.2 1673.31 1
  146.0 5478.87 1
  147.2 1849.66 1
  148.1 71296.89 19
  149.1 14484.51 4
  150.1 276940.80 72
  151.0 58726.62 15
  153.1 917.50 1
  158.1 357.82 1
  159.0 26203.75 7
  160.0 17502.65 5
  161.1 9447.71 2
  162.0 837.49 1
  163.2 865.90 1
  164.1 8730.87 2
  165.1 1214682.86 316
  165.7 744.47 1
  167.2 9331.04 2
  168.7 514.64 1
  170.9 1392.52 1
  173.1 1047.47 1
  174.1 17315.24 4
  175.1 11966.52 3
  176.1 144145.04 37
  177.1 126474.90 33
  179.0 3980.95 1
  186.1 1380.61 1
  187.1 273.91 1
  188.1 4674.47 1
  189.0 13018.64 3
  190.1 128152.80 33
  191.1 9479.17 2
  192.1 3844230.69 999
  192.9 5818.09 2
  193.9 737.98 1
  194.6 831.24 1
  195.9 269.93 1
  198.5 238.91 1
  202.1 646.30 1
  203.1 209.08 1
  204.1 81507.05 21
  205.1 12945.97 3
  206.2 1658.12 1
  209.0 1117.09 1
  217.2 291.23 1
  218.1 1445.63 1
  220.0 227.10 1
  233.2 576.87 1
  234.1 619.74 1
  248.2 1499.34 1
  249.2 148.58 1
  249.8 789.47 1
  251.1 1239.57 1
  253.3 355.32 1
  263.1 713.07 1
  264.1 422.78 1
  265.5 2213.67 1
  266.2 1553.15 1
  267.1 962.30 1
  269.0 767.63 1
  275.3 4418.83 1
  276.0 352.09 1
  277.2 1826.04 1
  278.2 5604.04 1
  279.2 1967.61 1
  280.2 5317.61 1
  281.1 1365.89 1
  282.3 1207.85 1
  290.2 491.04 1
  292.2 1214.94 1
  293.1 16369.79 4
  294.1 3427.65 1
  295.2 9617.84 2
  296.2 2071.12 1
  306.3 1877.41 1
  307.2 2550.35 1
  308.2 93793.20 24
  309.1 14378.30 4
  310.2 2678.66 1
  311.3 1156.01 1
  312.2 13498.03 4
  313.2 4901.00 1
  322.2 10241.44 3
  323.3 15596.33 4
  324.2 65519.47 17
  325.3 7707.49 2
  326.2 17526.46 5
  327.2 9429.34 2
  328.2 598.65 1
  339.2 66529.08 17
  340.2 43902.41 11
  341.2 41313.99 11
  341.9 1284.70 1
  354.2 2873.72 1
  355.4 1279.32 1
  356.2 139224.06 36
  391.4 2388.76 1
//