ACCESSION: MSBNK-RIKEN_NPDepo-NGA02596
RECORD_TITLE: Lambertianic acid; 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$NAME: Lambertianic acid
CH$COMPOUND_CLASS: Polycyclic aromatic natural products
CH$FORMULA: C₂₀H₂₈O₃
CH$EXACT_MASS: 316.4444
CH$SMILES: C=C1CCC2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CCc1ccoc1
CH$IUPAC: InChI=1S/C20H28O3/c1-14-5-8-17-19(2,10-4-11-20(17,3)18(21)22)16(14)7-6-15-9-12-23-13-15/h9,12-13,16-17H,1,4-8,10-11H2,2-3H3,(H,21,22)/t16-,17?,19+,20-/m0/s1
CH$LINK: CAS 1231-75-0 4966-13-6
CH$LINK: CHEMSPIDER 5144356 164211 4573075
CH$LINK: INCHIKEY ZQHJXKYYELWEOK-NGWLPYQTSA-N
CH$LINK: PUBCHEM CID:12309029

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$SPLASH: splash10-001j-4910000000-f07829b016ebf87df9c2
PK$NUM_PEAK: 711
PK$PEAK: m/z int. rel.int.
  54.4 1.87 1
  54.5 3.91 3
  54.6 5.78 5
  54.7 6.4 6
  54.8 6.05 6
  54.9 5.95 5
  55.0 6.59 6
  55.1 7.19 7
  55.2 6.66 6
  55.3 4.79 4
  55.4 2.51 2
  56.6 1.23 1
  56.7 3.08 3
  56.8 6.12 6
  56.9 8.66 8
  57.0 8.69 8
  57.1 6.07 6
  57.2 2.82 2
  60.5 1.43 1
  60.6 2.81 2
  60.7 4.35 4
  60.8 5.12 5
  60.9 4.87 4
  61.0 4.18 4
  61.1 3.63 3
  61.2 3.2 3
  61.3 2.63 2
  61.4 1.91 1
  61.5 1.26 1
  61.6 0.91 0
  61.7 0.85 0
  61.8 0.91 0
  61.9 0.96 0
  62.0 0.97 0
  62.1 0.98 0
  62.2 0.97 0
  62.3 0.95 0
  62.4 0.94 0
  62.5 0.96 0
  62.6 0.98 0
  62.7 0.99 0
  62.8 0.99 0
  62.9 0.99 0
  63.0 1.01 1
  63.1 1.0 0
  63.2 0.97 0
  63.3 0.96 0
  63.4 0.98 0
  63.5 1.01 1
  63.6 1.02 1
  63.7 1.03 1
  63.8 1.04 1
  63.9 1.05 1
  64.0 1.04 1
  64.1 1.02 1
  64.2 1.01 1
  64.3 0.99 0
  64.4 0.96 0
  64.5 0.96 0
  64.6 1.02 1
  64.7 1.16 1
  64.8 1.34 1
  64.9 1.61 1
  65.0 1.9 1
  65.1 1.99 1
  65.2 1.72 1
  65.3 1.27 1
  65.4 0.96 0
  65.5 0.9 0
  65.6 0.95 0
  65.7 0.99 0
  65.8 1.02 1
  65.9 1.06 1
  66.0 1.1 1
  66.1 1.09 1
  66.2 0.9 0
  66.3 0.51 0
  66.4 0.55 0
  66.5 2.06 2
  66.6 5.04 5
  66.7 7.74 7
  66.8 9.21 9
  66.9 11.33 11
  67.0 15.86 15
  67.1 20.23 20
  67.2 19.44 19
  67.3 12.7 12
  67.4 4.78 4
  68.7 1.58 1
  68.8 3.48 3
  68.9 5.74 5
  69.0 7.94 7
  69.1 9.93 9
  69.2 10.93 10
  69.3 9.61 9
  69.4 6.04 6
  69.5 2.34 2
  78.4 1.15 1
  78.5 2.73 2
  78.6 7.85 7
  78.7 16.62 16
  78.8 26.12 26
  78.9 30.89 30
  79.0 27.91 27
  79.1 19.92 19
  79.2 12.12 12
  79.3 6.96 6
  79.4 3.73 3
  80.2 0.64 0
  80.3 1.64 1
  80.4 5.29 5
  80.5 12.07 12
  80.6 21.8 21
  80.7 35.12 35
  80.8 52.75 52
  80.9 72.89 72
  81.0 90.53 90
  81.1 99.99 99
  81.2 96.62 96
  81.3 78.17 78
  81.4 48.68 48
  81.5 19.54 19
  81.6 1.79 1
  82.5 1.78 1
  82.6 4.49 4
  82.7 7.47 7
  82.8 8.88 8
  82.9 8.33 8
  83.0 6.8 6
  83.1 5.05 5
  83.2 3.27 3
  90.4 1.14 1
  90.5 2.91 2
  90.6 6.31 6
  90.7 10.45 10
  90.8 13.67 13
  90.9 14.78 14
  91.0 14.18 14
  91.1 13.19 13
  91.2 12.02 12
  91.3 9.63 9
  91.4 5.85 5
  91.5 2.31 2
  92.3 1.41 1
  92.4 3.15 3
  92.5 8.06 8
  92.6 16.24 16
  92.7 23.84 23
  92.8 27.14 27
  92.9 25.81 25
  93.0 23.53 23
  93.1 24.17 24
  93.2 26.97 26
  93.3 26.86 26
  93.4 20.44 20
  93.5 10.47 10
  93.6 2.69 2
  94.2 0.42 0
  94.3 2.44 2
  94.4 10.0 9
  94.5 19.09 19
  94.6 27.86 27
  94.7 40.79 40
  94.8 61.46 61
  94.9 82.47 82
  95.0 91.75 91
  95.1 86.95 86
  95.2 75.0 74
  95.3 59.95 59
  95.4 40.83 40
  95.5 20.03 20
  95.6 4.59 4
  96.8 2.08 2
  96.9 4.69 4
  97.0 8.96 8
  97.1 11.57 11
  97.2 9.76 9
  97.3 4.99 4
  97.4 1.16 1
  104.3 1.02 1
  104.4 2.32 2
  104.5 4.46 4
  104.6 8.02 8
  104.7 12.61 12
  104.8 16.07 16
  104.9 16.35 16
  105.0 14.68 14
  105.1 14.08 14
  105.2 14.33 14
  105.3 12.23 12
  105.4 7.09 7
  105.5 2.16 2
  106.3 1.23 1
  106.4 2.24 2
  106.5 4.98 4
  106.6 10.69 10
  106.7 18.54 18
  106.8 25.58 25
  106.9 30.89 30
  107.0 37.38 37
  107.1 46.07 46
  107.2 51.01 50
  107.3 44.72 44
  107.4 28.12 28
  107.5 10.61 10
  107.6 0.98 0
  108.4 1.79 1
  108.5 4.16 4
  108.6 7.59 7
  108.7 11.22 11
  108.8 15.02 15
  108.9 19.12 19
  109.0 22.53 22
  109.1 23.73 23
  109.2 21.9 21
  109.3 17.1 17
  109.4 10.34 10
  109.5 3.93 3
  116.6 1.32 1
  116.7 3.61 3
  116.8 8.4 8
  116.9 14.08 14
  117.0 18.02 18
  117.1 18.49 18
  117.2 15.5 15
  117.3 10.44 10
  117.4 5.48 5
  117.5 2.24 2
  118.3 1.13 1
  118.4 3.81 3
  118.5 8.18 8
  118.6 11.12 11
  118.7 12.08 12
  118.8 14.73 14
  118.9 20.75 20
  119.0 25.8 25
  119.1 25.28 25
  119.2 20.19 20
  119.3 14.06 14
  119.4 8.33 8
  119.5 3.47 3
  120.2 1.55 1
  120.3 3.44 3
  120.4 6.09 6
  120.5 9.95 9
  120.6 16.44 16
  120.7 23.68 23
  120.8 29.49 29
  120.9 34.58 34
  121.0 41.53 41
  121.1 48.91 48
  121.2 49.94 49
  121.3 39.77 39
  121.4 22.23 22
  121.5 6.72 6
  121.6 0.46 0
  122.4 1.05 1
  122.5 2.41 2
  122.6 4.75 4
  122.7 7.13 7
  122.8 8.65 8
  122.9 9.14 9
  123.0 8.61 8
  123.1 6.89 6
  123.2 4.39 4
  128.7 1.26 1
  128.8 2.69 2
  128.9 4.36 4
  129.0 5.73 5
  129.1 6.67 6
  129.2 6.99 6
  129.3 6.19 6
  129.4 4.24 4
  130.5 2.2 2
  130.6 5.48 5
  130.7 11.52 11
  130.8 16.76 16
  130.9 18.38 18
  131.0 17.2 17
  131.1 16.01 15
  131.2 15.34 15
  131.3 13.22 13
  131.4 8.83 8
  131.5 4.05 4
  132.4 1.03 1
  132.5 2.33 2
  132.6 6.11 6
  132.7 11.59 11
  132.8 16.79 16
  132.9 20.19 20
  133.0 22.15 22
  133.1 24.29 24
  133.2 26.32 26
  133.3 24.95 24
  133.4 17.86 17
  133.5 8.0 7
  133.6 1.12 1
  134.3 1.6 1
  134.4 3.3 3
  134.5 8.68 8
  134.6 18.93 18
  134.7 34.49 34
  134.8 52.12 52
  134.9 65.31 65
  135.0 69.81 69
  135.1 68.89 68
  135.2 68.66 68
  135.3 67.3 67
  135.4 55.99 55
  135.5 33.11 33
  135.6 9.94 9
  135.7 0.03 0
  137.0 4.02 4
  137.1 5.47 5
  137.2 7.21 7
  137.3 8.03 8
  137.4 7.03 7
  137.5 4.58 4
  137.6 2.14 2
  139.0 2.13 2
  139.1 4.37 4
  139.2 6.26 6
  139.3 6.3 6
  139.4 4.51 4
  142.5 2.92 2
  142.6 4.18 4
  142.7 7.65 7
  142.8 13.28 13
  142.9 17.92 17
  143.0 18.21 18
  143.1 14.37 14
  143.2 9.3 9
  143.3 5.13 5
  144.4 0.94 0
  144.5 3.93 3
  144.6 10.56 10
  144.7 18.98 18
  144.8 26.75 26
  144.9 32.21 32
  145.0 35.04 35
  145.1 35.73 35
  145.2 33.85 33
  145.3 27.91 27
  145.4 18.16 18
  145.5 8.26 8
  145.6 2.41 2
  146.3 1.67 1
  146.4 2.92 2
  146.5 4.35 4
  146.6 6.36 6
  146.7 9.69 9
  146.8 13.97 13
  146.9 16.83 16
  147.0 15.95 15
  147.1 11.94 11
  147.2 8.15 8
  148.3 3.7 3
  148.4 7.59 7
  148.5 12.81 12
  148.6 18.33 18
  148.7 24.89 24
  148.8 34.79 34
  148.9 48.93 48
  149.0 63.37 63
  149.1 72.24 72
  149.2 74.37 74
  149.3 71.62 71
  149.4 61.73 61
  149.5 41.62 41
  149.6 17.15 17
  149.7 1.39 1
  150.7 1.69 1
  150.8 3.01 3
  150.9 4.42 4
  151.0 5.4 5
  151.1 5.86 5
  151.2 5.69 5
  151.3 4.61 4
  151.4 2.85 2
  154.5 1.84 1
  154.6 3.21 3
  154.7 5.14 5
  154.8 7.01 7
  154.9 7.99 7
  155.0 7.61 7
  155.1 6.09 6
  155.2 4.12 4
  156.8 5.09 5
  156.9 7.2 7
  157.0 11.49 11
  157.1 15.66 15
  157.2 16.27 16
  157.3 12.2 12
  157.4 6.02 6
  157.5 1.46 1
  158.3 2.11 2
  158.4 3.27 3
  158.5 4.8 4
  158.6 6.99 6
  158.7 10.16 10
  158.8 14.26 14
  158.9 18.54 18
  159.0 21.65 21
  159.1 22.27 22
  159.2 19.87 19
  159.3 14.9 14
  159.4 8.8 8
  159.5 3.58 3
  160.5 0.83 0
  160.6 3.21 3
  160.7 7.99 7
  160.8 13.89 13
  160.9 18.03 18
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  161.1 16.55 16
  161.2 15.11 15
  161.3 14.51 14
  161.4 12.41 12
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  161.6 2.95 2
  162.6 2.88 2
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  163.1 23.34 23
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  163.4 5.7 5
  163.5 1.29 1
  166.9 1.09 1
  167.0 2.67 2
  167.1 5.61 5
  167.2 7.83 7
  167.3 7.23 7
  167.4 4.26 4
  170.6 0.85 0
  170.7 1.95 1
  170.8 6.37 6
  170.9 14.74 14
  171.0 22.34 22
  171.1 24.34 24
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  171.3 15.06 15
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  171.5 6.31 6
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  172.6 3.55 3
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  172.8 8.73 8
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  173.1 12.08 12
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  174.5 2.27 2
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  174.7 5.1 5
  174.8 7.44 7
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  175.1 10.64 10
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  176.9 26.2 26
  177.0 36.95 36
  177.1 48.2 48
  177.2 55.28 55
  177.3 51.5 51
  177.4 35.95 35
  177.5 16.82 16
  177.6 3.51 3
  182.6 5.75 5
  182.7 6.65 6
  182.8 8.02 8
  182.9 11.02 11
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  189.7 1.49 1
  196.5 1.03 1
  196.6 3.68 3
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  196.8 11.34 11
  196.9 11.87 11
  197.0 10.74 10
  197.1 11.17 11
  197.2 13.73 13
  197.3 15.12 15
  197.4 12.43 12
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  197.6 2.36 2
  198.6 1.47 1
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  199.0 4.88 4
  199.1 3.75 3
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  199.6 2.39 2
  199.7 1.43 1
  199.8 0.91 0
  199.9 0.86 0
  200.0 0.92 0
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  270.5 1.11 1
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  271.2 19.35 19
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  271.4 20.17 20
  271.5 11.7 11
  271.6 3.97 3
  316.8 2.02 2
  316.9 4.25 4
  317.0 7.1 7
  317.1 9.78 9
  317.2 10.94 10
  317.3 9.39 9
  317.4 5.66 5
  317.5 2.04 2
//