ACCESSION: MSBNK-RIKEN_NPDepo-NGA01403
RECORD_TITLE: Ugaferin; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-0uxr-1920000000-6cde59e685d171498717
PK$NUM_PEAK: 409
PK$PEAK: m/z int. rel.int.
  68.6 3.03 3
  68.7 4.75 4
  68.8 7.23 7
  68.9 9.52 9
  69.0 10.52 10
  69.1 9.9 9
  69.2 7.95 7
  69.3 5.13 5
  69.4 2.26 2
  80.3 1.97 1
  80.4 3.45 3
  80.5 5.04 5
  80.6 7.38 7
  80.7 11.66 11
  80.8 17.95 17
  80.9 24.2 24
  81.0 27.98 27
  81.1 28.78 28
  81.2 27.09 27
  81.3 22.48 22
  81.4 14.78 14
  81.5 6.38 6
  81.6 0.88 0
  82.5 1.3 1
  82.6 2.87 2
  82.7 5.19 5
  82.8 7.54 7
  82.9 9.05 9
  83.0 9.27 9
  83.1 8.35 8
  83.2 6.84 6
  83.3 5.09 5
  83.4 3.2 3
  84.6 2.08 2
  84.7 3.65 3
  84.8 5.86 5
  84.9 7.58 7
  85.0 7.6 7
  85.1 6.01 6
  85.2 4.09 4
  92.6 2.7 2
  92.7 4.18 4
  92.8 6.67 6
  92.9 9.72 9
  93.0 12.25 12
  93.1 13.09 13
  93.2 11.94 11
  93.3 9.42 9
  93.4 6.28 6
  93.5 3.13 3
  94.3 1.25 1
  94.4 2.52 2
  94.5 4.85 4
  94.6 9.84 9
  94.7 18.35 18
  94.8 28.48 28
  94.9 36.89 36
  95.0 42.16 42
  95.1 44.84 44
  95.2 44.03 43
  95.3 37.08 37
  95.4 24.06 24
  95.5 10.11 10
  95.6 1.14 1
  96.6 1.95 1
  96.7 3.63 3
  96.8 5.98 5
  96.9 8.2 8
  97.0 9.83 9
  97.1 11.01 10
  97.2 11.25 11
  97.3 9.47 9
  97.4 5.8 5
  97.5 2.08 2
  104.5 1.5 1
  104.6 2.85 2
  104.7 5.33 5
  104.8 8.6 8
  104.9 12.23 12
  105.0 15.83 15
  105.1 18.14 18
  105.2 17.05 17
  105.3 11.96 11
  105.4 5.42 5
  105.5 0.85 0
  106.3 0.7 0
  106.4 2.3 2
  106.5 5.24 5
  106.6 9.59 9
  106.7 15.14 15
  106.8 21.51 21
  106.9 27.91 27
  107.0 32.74 32
  107.1 34.11 34
  107.2 30.93 30
  107.3 23.57 23
  107.4 14.02 14
  107.5 5.39 5
  107.6 0.95 0
  108.2 1.34 1
  108.3 2.84 2
  108.4 4.85 4
  108.5 7.39 7
  108.6 10.88 10
  108.7 15.72 15
  108.8 21.59 21
  108.9 27.43 27
  109.0 32.28 32
  109.1 35.77 35
  109.2 37.0 36
  109.3 33.69 33
  109.4 24.52 24
  109.5 12.36 12
  109.6 2.81 2
  110.5 1.74 1
  110.6 3.09 3
  110.7 4.68 4
  110.8 6.19 6
  110.9 7.48 7
  111.0 8.69 8
  111.1 9.79 9
  111.2 9.96 9
  111.3 8.28 8
  111.4 5.02 5
  111.5 1.84 1
  118.4 0.92 0
  118.5 2.2 2
  118.6 4.69 4
  118.7 8.48 8
  118.8 12.82 12
  118.9 16.52 16
  119.0 18.7 18
  119.1 18.85 18
  119.2 16.45 16
  119.3 11.6 11
  119.4 5.79 5
  119.5 1.42 1
  120.4 3.31 3
  120.5 4.6 4
  120.6 8.26 8
  120.7 15.97 15
  120.8 27.16 27
  120.9 38.33 38
  121.0 45.11 45
  121.1 45.86 45
  121.2 42.22 42
  121.3 35.67 35
  121.4 25.83 25
  121.5 13.64 13
  121.6 3.35 3
  122.4 2.53 2
  122.5 4.27 4
  122.6 7.79 7
  122.7 13.61 13
  122.8 21.73 21
  122.9 30.97 30
  123.0 38.88 38
  123.1 42.74 42
  123.2 41.36 41
  123.3 35.21 35
  123.4 25.41 25
  123.5 13.96 13
  123.6 4.29 4
  132.5 1.32 1
  132.6 2.78 2
  132.7 5.23 5
  132.8 8.68 8
  132.9 12.63 12
  133.0 15.89 15
  133.1 16.81 16
  133.2 14.51 14
  133.3 9.83 9
  133.4 4.82 4
  133.5 1.45 1
  134.4 2.39 2
  134.5 4.14 4
  134.6 8.08 8
  134.7 14.69 14
  134.8 23.54 23
  134.9 34.04 34
  135.0 45.11 45
  135.1 53.93 53
  135.2 56.18 56
  135.3 48.86 48
  135.4 33.38 33
  135.5 15.82 15
  135.6 3.19 3
  136.6 1.85 1
  136.7 3.48 3
  136.8 5.93 5
  136.9 8.52 8
  137.0 10.65 10
  137.1 12.18 12
  137.2 12.64 12
  137.3 10.94 10
  137.4 7.03 7
  137.5 2.74 2
  144.4 2.54 2
  144.5 4.6 4
  144.6 9.0 8
  144.7 16.14 16
  144.8 25.12 25
  144.9 33.89 33
  145.0 40.1 40
  145.1 42.35 42
  145.2 40.63 40
  145.3 35.16 35
  145.4 25.9 25
  145.5 14.3 14
  145.6 4.32 4
  146.5 2.15 2
  146.6 3.25 3
  146.7 6.0 5
  146.8 10.45 10
  146.9 14.99 14
  147.0 17.5 17
  147.1 17.28 17
  147.2 15.25 15
  147.3 12.34 12
  147.4 8.67 8
  147.5 4.54 4
  147.6 1.14 1
  148.6 2.51 2
  148.7 5.08 5
  148.8 9.96 9
  148.9 15.84 15
  149.0 20.01 19
  149.1 20.68 20
  149.2 18.15 18
  149.3 13.78 13
  149.4 8.77 8
  149.5 4.15 4
  150.5 1.34 1
  150.6 3.32 3
  150.7 6.94 6
  150.8 11.18 11
  150.9 14.48 14
  151.0 16.44 16
  151.1 17.79 17
  151.2 18.62 18
  151.3 17.28 17
  151.4 12.49 12
  151.5 5.82 5
  151.6 0.76 0
  158.3 1.99 1
  158.4 4.04 4
  158.5 6.78 6
  158.6 10.77 10
  158.7 17.57 17
  158.8 28.51 28
  158.9 42.21 42
  159.0 54.42 54
  159.1 61.44 61
  159.2 62.03 61
  159.3 55.43 55
  159.4 40.95 40
  159.5 21.85 21
  159.6 5.92 5
  159.7 0.0 0
  160.3 1.5 1
  160.4 3.4 3
  160.5 6.01 6
  160.6 9.55 9
  160.7 15.55 15
  160.8 25.52 25
  160.9 38.18 38
  161.0 49.21 49
  161.1 55.26 55
  161.2 56.34 56
  161.3 52.94 52
  161.4 43.35 43
  161.5 27.39 27
  161.6 10.51 10
  161.7 0.1 0
  162.4 1.31 1
  162.5 3.97 3
  162.6 8.29 8
  162.7 13.48 13
  162.8 18.33 18
  162.9 22.19 22
  163.0 25.17 25
  163.1 27.1 27
  163.2 27.17 27
  163.3 24.34 24
  163.4 18.25 18
  163.5 10.25 10
  163.6 3.23 3
  172.6 2.96 2
  172.7 4.44 4
  172.8 6.58 6
  172.9 9.37 9
  173.0 12.12 12
  173.1 14.04 14
  173.2 14.82 14
  173.3 14.06 14
  173.4 11.14 11
  173.5 6.49 6
  173.6 2.12 2
  174.5 0.69 0
  174.6 2.64 2
  174.7 6.24 6
  174.8 10.39 10
  174.9 13.52 13
  175.0 15.48 15
  175.1 16.98 16
  175.2 17.49 17
  175.3 15.42 15
  175.4 10.6 10
  175.5 5.15 5
  175.6 1.48 1
  176.5 1.28 1
  176.6 2.63 2
  176.7 5.93 5
  176.8 11.48 11
  176.9 18.03 18
  177.0 23.29 23
  177.1 25.1 25
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  177.3 16.99 16
  177.4 10.31 10
  177.5 4.73 4
  177.6 1.25 1
  188.7 1.47 1
  188.8 2.83 2
  188.9 4.73 4
  189.0 6.5 6
  189.1 7.36 7
  189.2 7.09 7
  189.3 6.07 6
  189.4 4.71 4
  189.5 3.15 3
  190.4 1.08 1
  190.5 3.12 3
  190.6 6.92 6
  190.7 12.59 12
  190.8 20.26 20
  190.9 30.08 30
  191.0 41.13 41
  191.1 50.84 50
  191.2 56.07 56
  191.3 54.56 54
  191.4 45.63 45
  191.5 31.0 30
  191.6 15.25 15
  191.7 3.92 3
  194.3 2.45 2
  194.4 3.78 3
  194.5 7.5 7
  194.6 15.46 15
  194.7 27.41 27
  194.8 41.11 41
  194.9 54.2 54
  195.0 64.82 64
  195.1 70.7 70
  195.2 68.38 68
  195.3 55.18 55
  195.4 33.45 33
  195.5 11.82 11
  195.6 0.07 0
  200.3 1.3 1
  200.4 3.74 3
  200.5 7.28 7
  200.6 11.83 11
  200.7 20.24 20
  200.8 36.6 36
  200.9 60.26 60
  201.0 83.4 83
  201.1 97.34 97
  201.2 100.0 99
  201.3 93.85 93
  201.4 78.95 78
  201.5 54.32 54
  201.6 25.56 25
  201.7 4.14 4
  212.4 1.74 1
  212.5 3.08 3
  212.6 5.52 5
  212.7 8.74 8
  212.8 11.67 11
  212.9 13.81 13
  213.0 15.82 15
  213.1 17.63 17
  213.2 17.21 17
  213.3 12.9 12
  213.4 6.36 6
  213.5 1.29 1
  218.3 1.12 1
  218.4 4.15 4
  218.5 8.48 8
  218.6 13.61 13
  218.7 20.9 20
  218.8 32.59 32
  218.9 48.38 48
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  219.1 75.92 75
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  219.3 75.22 75
  219.4 60.21 60
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  219.6 14.89 14
  219.7 1.11 1
  236.8 1.46 1
  236.9 3.28 3
  237.0 5.55 5
  237.1 7.68 7
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  237.5 3.1 3
//