ACCESSION: MSBNK-RIKEN_NPDepo-NGA01401
RECORD_TITLE: Ugaferin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant, Organic chemicals, Polycyclic compounds, Naphthalenes

CH$NAME: Ugaferin
CH$COMPOUND_CLASS: Polycyclic aromatic natural products
CH$FORMULA: C₂₅H₃₆O₇
CH$EXACT_MASS: 448.5615
CH$SMILES: COc1cc(C(=O)O[C@H]2C/C(C)=C\CC[C@]3(C)O[C@@H]3C(O)C2C(C)C)cc(OC)c1OC
CH$IUPAC: InChI=1S/C25H36O7/c1-14(2)20-17(11-15(3)9-8-10-25(4)23(32-25)21(20)26)31-24(27)16-12-18(28-5)22(30-7)19(13-16)29-6/h9,12-14,17,20-21,23,26H,8,10-11H2,1-7H3/b15-9-/t17-,20?,21?,23+,25-/m0/s1
CH$LINK: CAS 63026-58-4
CH$LINK: INCHIKEY JOMAEHBZUXNYRX-LRWPUCEASA-N

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001j-3900000000-52ee57449a45530d1bb6
PK$NUM_PEAK: 455
PK$PEAK: m/z int. rel.int.
  54.6 3.68 3
  54.7 6.42 6
  54.8 10.65 10
  54.9 14.51 14
  55.0 16.05 16
  55.1 14.7 14
  55.2 11.26 11
  55.3 6.95 6
  55.4 3.05 3
  56.4 1.89 1
  56.5 3.59 3
  56.6 6.86 6
  56.7 11.03 11
  56.8 14.05 14
  56.9 14.55 14
  57.0 13.36 13
  57.1 11.85 11
  57.2 9.87 9
  57.3 6.66 6
  57.4 2.94 2
  66.6 2.76 2
  66.7 4.64 4
  66.8 7.19 7
  66.9 9.58 9
  67.0 10.96 10
  67.1 11.07 11
  67.2 9.99 9
  67.3 7.59 7
  67.4 4.27 4
  68.3 2.02 2
  68.4 3.11 3
  68.5 5.84 5
  68.6 11.38 11
  68.7 19.12 19
  68.8 26.29 26
  68.9 30.56 30
  69.0 32.0 31
  69.1 31.54 31
  69.2 28.79 28
  69.3 22.8 22
  69.4 14.31 14
  69.5 6.15 6
  69.6 1.13 1
  78.7 5.59 5
  78.8 6.93 6
  78.9 9.71 9
  79.0 12.92 12
  79.1 14.03 14
  79.2 11.72 11
  79.3 7.37 7
  79.4 3.39 3
  80.2 1.7 1
  80.3 3.67 3
  80.4 7.72 7
  80.5 15.34 15
  80.6 27.9 27
  80.7 44.44 44
  80.8 61.43 61
  80.9 75.75 75
  81.0 86.49 86
  81.1 92.85 92
  81.2 91.45 91
  81.3 78.0 77
  81.4 52.98 52
  81.5 24.73 24
  81.6 4.31 4
  82.5 2.2 2
  82.6 3.68 3
  82.7 5.78 5
  82.8 8.76 8
  82.9 12.72 12
  83.0 16.61 16
  83.1 18.32 18
  83.2 16.4 16
  83.3 11.49 11
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  83.5 1.78 1
  92.2 1.37 1
  92.3 3.16 3
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  92.5 7.08 7
  92.6 9.82 9
  92.7 15.89 15
  92.8 25.91 25
  92.9 36.82 36
  93.0 44.39 44
  93.1 46.44 46
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  93.3 32.92 32
  93.4 19.31 19
  93.5 6.8 6
  93.6 0.03 0
  94.3 1.5 1
  94.4 3.28 3
  94.5 7.07 7
  94.6 15.35 15
  94.7 30.05 30
  94.8 49.13 49
  94.9 65.88 65
  95.0 73.96 73
  95.1 72.99 72
  95.2 66.81 66
  95.3 56.79 56
  95.4 41.14 41
  95.5 21.57 21
  95.6 5.29 5
  95.7 0.02 0
  96.5 1.45 1
  96.6 3.19 3
  96.7 5.75 5
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  97.1 14.43 14
  97.2 14.78 14
  97.3 12.45 12
  97.4 7.74 7
  97.5 2.88 2
  104.2 1.17 1
  104.3 2.63 2
  104.4 4.48 4
  104.5 6.91 6
  104.6 10.9 10
  104.7 17.79 17
  104.8 27.68 27
  104.9 38.55 38
  105.0 46.9 46
  105.1 49.54 49
  105.2 45.16 45
  105.3 34.83 34
  105.4 21.57 21
  105.5 9.42 9
  105.6 1.83 1
  106.2 1.3 1
  106.3 2.94 2
  106.4 5.65 5
  106.5 9.99 9
  106.6 16.84 16
  106.7 26.9 26
  106.8 39.62 39
  106.9 52.06 52
  107.0 60.28 60
  107.1 62.52 62
  107.2 59.53 59
  107.3 51.34 51
  107.4 37.1 37
  107.5 19.5 19
  107.6 5.12 5
  108.3 0.26 0
  108.4 1.85 1
  108.5 6.4 6
  108.6 13.5 13
  108.7 21.4 21
  108.8 28.63 28
  108.9 34.91 34
  109.0 39.83 39
  109.1 42.3 42
  109.2 41.72 41
  109.3 37.45 37
  109.4 28.36 28
  109.5 15.58 15
  109.6 4.14 4
  110.5 1.13 1
  110.6 3.21 3
  110.7 6.36 6
  110.8 9.37 9
  110.9 10.79 10
  111.0 10.38 10
  111.1 9.12 9
  111.2 7.72 7
  111.3 5.89 5
  111.4 3.49 3
  116.3 1.48 1
  116.4 2.96 2
  116.5 4.67 4
  116.6 6.11 6
  116.7 6.96 6
  116.8 7.21 7
  116.9 7.26 7
  117.0 7.73 7
  117.1 8.54 8
  117.2 8.54 8
  117.3 6.71 6
  117.4 3.61 3
  118.4 4.31 4
  118.5 6.0 5
  118.6 9.49 9
  118.7 15.96 15
  118.8 26.07 26
  118.9 38.41 38
  119.0 48.31 48
  119.1 50.04 49
  119.2 41.87 41
  119.3 27.92 27
  119.4 14.37 14
  119.5 4.98 4
  120.2 0.11 0
  120.3 1.62 1
  120.4 4.85 4
  120.5 9.11 9
  120.6 14.29 14
  120.7 22.15 22
  120.8 34.1 34
  120.9 47.93 47
  121.0 58.71 58
  121.1 63.38 63
  121.2 61.86 61
  121.3 54.14 54
  121.4 39.98 39
  121.5 22.3 22
  121.6 7.34 7
  121.7 0.67 0
  122.3 1.78 1
  122.4 2.9 2
  122.5 4.55 4
  122.6 7.6 7
  122.7 13.17 13
  122.8 21.08 21
  122.9 29.64 29
  123.0 36.85 36
  123.1 41.52 41
  123.2 42.43 42
  123.3 37.61 37
  123.4 26.54 26
  123.5 12.96 12
  123.6 2.79 2
  130.6 4.81 4
  130.7 6.03 6
  130.8 8.66 8
  130.9 12.89 12
  131.0 17.22 17
  131.1 19.29 19
  131.2 17.96 17
  131.3 14.02 14
  131.4 8.99 8
  131.5 4.25 4
  132.4 2.49 2
  132.5 3.87 3
  132.6 6.27 6
  132.7 10.37 10
  132.8 16.19 16
  132.9 22.1 22
  133.0 25.6 25
  133.1 25.48 25
  133.2 22.62 22
  133.3 18.37 18
  133.4 13.13 13
  133.5 7.45 7
  133.6 2.27 2
  134.3 1.16 1
  134.4 4.6 4
  134.5 10.33 10
  134.6 18.34 18
  134.7 28.3 28
  134.8 39.15 39
  134.9 49.09 49
  135.0 55.86 55
  135.1 57.11 57
  135.2 51.34 51
  135.3 39.33 39
  135.4 24.3 24
  135.5 10.63 10
  135.6 2.8 2
  136.6 1.45 1
  136.7 3.41 3
  136.8 7.13 7
  136.9 11.72 11
  137.0 14.89 14
  137.1 15.14 15
  137.2 13.38 13
  137.3 11.3 11
  137.4 9.17 9
  137.5 6.49 6
  137.6 3.63 3
  144.3 1.82 1
  144.4 3.09 3
  144.5 5.48 5
  144.6 10.04 10
  144.7 18.48 18
  144.8 31.77 31
  144.9 48.05 48
  145.0 62.98 62
  145.1 72.86 72
  145.2 75.28 75
  145.3 67.22 67
  145.4 47.65 47
  145.5 22.97 22
  145.6 4.34 4
  146.5 1.58 1
  146.6 2.85 2
  146.7 5.54 5
  146.8 9.63 9
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  147.0 18.26 18
  147.1 20.35 20
  147.2 19.21 19
  147.3 14.45 14
  147.4 7.81 7
  147.5 2.32 2
  148.4 2.57 2
  148.5 3.91 3
  148.6 5.45 5
  148.7 7.13 7
  148.8 9.38 9
  148.9 12.65 12
  149.0 16.52 16
  149.1 19.43 19
  149.2 19.43 19
  149.3 15.6 15
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  149.5 3.44 3
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  150.8 8.34 8
  150.9 11.83 11
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  151.4 5.38 5
  153.5 2.48 2
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  153.8 12.59 12
  153.9 16.1 16
  154.0 18.84 18
  154.1 20.08 20
  154.2 18.4 18
  154.3 13.5 13
  154.4 7.21 7
  154.5 2.21 2
  158.2 0.32 0
  158.3 2.05 2
  158.4 5.83 5
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  158.6 14.32 14
  158.7 23.14 23
  158.8 41.22 41
  158.9 64.54 64
  159.0 80.72 80
  159.1 82.46 82
  159.2 73.88 73
  159.3 60.66 60
  159.4 42.72 42
  159.5 21.25 21
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  160.7 13.29 13
  160.8 19.94 19
  160.9 26.86 26
  161.0 32.55 32
  161.1 36.98 36
  161.2 40.19 40
  161.3 39.83 39
  161.4 32.65 32
  161.5 19.54 19
  161.6 6.61 6
  161.7 0.45 0
  162.4 2.27 2
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  162.6 4.9 4
  162.7 5.9 5
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  162.9 12.39 12
  163.0 17.69 17
  163.1 21.01 20
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  168.6 2.13 2
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  168.8 5.55 5
  168.9 7.2 7
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  169.1 5.39 5
  169.2 3.02 3
  172.6 1.36 1
  172.7 4.36 4
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  195.0 98.31 98
  195.1 100.0 99
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  195.4 48.91 48
  195.5 21.71 21
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  200.8 6.13 6
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  201.4 21.8 21
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  201.6 3.37 3
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//