ACCESSION: MSBNK-RIKEN_NPDepo-NGA02595
RECORD_TITLE: Lambertianic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-000b-1931000000-1b7d029fb4fdd39c5a92
PK$NUM_PEAK: 556
PK$PEAK: m/z int. rel.int.
  78.4 1.97 1
  78.5 3.39 3
  78.6 4.98 4
  78.7 5.76 5
  78.8 5.46 5
  78.9 4.85 4
  79.0 4.45 4
  79.1 3.78 3
  80.2 1.0 0
  80.3 2.81 2
  80.4 6.1 6
  80.5 11.15 11
  80.6 16.17 16
  80.7 20.45 20
  80.8 25.8 25
  80.9 33.93 33
  81.0 42.26 42
  81.1 45.43 45
  81.2 41.12 41
  81.3 31.71 31
  81.4 20.7 20
  81.5 10.47 10
  81.6 3.09 3
  92.5 2.45 2
  92.6 3.73 3
  92.7 6.31 6
  92.8 9.29 9
  92.9 11.08 11
  93.0 11.02 11
  93.1 9.5 9
  93.2 7.05 7
  93.3 4.2 4
  94.2 0.67 0
  94.3 2.64 2
  94.4 6.3 6
  94.5 10.55 10
  94.6 14.67 14
  94.7 20.23 20
  94.8 28.99 28
  94.9 38.64 38
  95.0 44.61 44
  95.1 46.4 46
  95.2 46.44 46
  95.3 42.82 42
  95.4 31.12 31
  95.5 14.05 14
  95.6 1.42 1
  96.6 1.62 1
  96.7 3.32 3
  96.8 5.33 5
  96.9 6.29 6
  97.0 5.54 5
  97.1 3.94 3
  104.6 1.71 1
  104.7 3.14 3
  104.8 4.65 4
  104.9 5.5 5
  105.0 5.26 5
  105.1 4.27 4
  105.2 3.34 3
  105.3 2.9 2
  105.4 2.54 2
  105.5 1.84 1
  105.6 1.05 1
  105.7 0.65 0
  105.8 0.66 0
  105.9 0.77 0
  106.0 0.76 0
  106.1 0.61 0
  106.2 0.46 0
  106.3 0.67 0
  106.4 1.79 1
  106.5 3.39 3
  106.6 4.64 4
  106.7 5.16 5
  106.8 6.73 6
  106.9 10.03 10
  107.0 13.63 13
  107.1 14.93 14
  107.2 12.73 12
  107.3 8.26 8
  107.4 3.92 3
  108.3 0.37 0
  108.4 2.2 2
  108.5 5.65 5
  108.6 8.83 8
  108.7 10.87 10
  108.8 13.44 13
  108.9 17.81 17
  109.0 21.85 21
  109.1 22.12 22
  109.2 17.84 17
  109.3 11.27 11
  109.4 5.25 5
  109.5 1.65 1
  118.6 1.98 1
  118.7 3.13 3
  118.8 5.83 5
  118.9 8.92 8
  119.0 10.27 10
  119.1 9.08 9
  119.2 6.52 6
  119.3 4.1 4
  120.4 1.65 1
  120.5 3.12 3
  120.6 6.33 6
  120.7 11.73 11
  120.8 19.53 19
  120.9 29.06 29
  121.0 37.37 37
  121.1 40.23 40
  121.2 35.86 35
  121.3 26.72 26
  121.4 16.7 16
  121.5 8.33 8
  121.6 2.93 2
  122.5 1.81 1
  122.6 3.98 3
  122.7 6.78 6
  122.8 9.37 9
  122.9 11.16 11
  123.0 11.57 11
  123.1 10.15 10
  123.2 7.41 7
  123.3 4.77 4
  123.4 3.06 3
  130.6 1.14 1
  130.7 3.9 3
  130.8 8.85 8
  130.9 13.28 13
  131.0 14.22 14
  131.1 11.55 11
  131.2 8.19 8
  131.3 6.28 6
  131.4 5.08 5
  131.5 3.26 3
  132.4 2.0 1
  132.5 3.47 3
  132.6 4.95 4
  132.7 6.04 6
  132.8 7.43 7
  132.9 10.09 10
  133.0 13.35 13
  133.1 15.2 15
  133.2 14.77 14
  133.3 12.76 12
  133.4 9.76 9
  133.5 5.98 5
  133.6 2.51 2
  134.3 0.44 0
  134.4 2.93 2
  134.5 10.12 10
  134.6 20.3 20
  134.7 33.57 33
  134.8 52.35 52
  134.9 73.98 73
  135.0 88.65 88
  135.1 90.33 90
  135.2 82.48 82
  135.3 68.61 68
  135.4 47.6 47
  135.5 22.74 22
  135.6 4.24 4
  136.5 1.89 1
  136.6 2.98 2
  136.7 6.21 6
  136.8 12.6 12
  136.9 19.81 19
  137.0 23.86 23
  137.1 22.93 22
  137.2 18.83 18
  137.3 14.04 14
  137.4 9.31 9
  137.5 4.81 4
  137.6 1.56 1
  144.4 0.4 0
  144.5 1.26 1
  144.6 4.68 4
  144.7 11.91 11
  144.8 21.73 21
  144.9 30.62 30
  145.0 34.57 34
  145.1 32.54 32
  145.2 27.08 27
  145.3 20.85 20
  145.4 14.17 14
  145.5 7.21 7
  145.6 2.22 2
  146.6 1.76 1
  146.7 4.75 4
  146.8 9.97 9
  146.9 14.75 14
  147.0 16.46 16
  147.1 15.28 15
  147.2 13.49 13
  147.3 12.23 12
  147.4 10.45 10
  147.5 7.16 7
  147.6 3.36 3
  148.3 0.75 0
  148.4 3.28 3
  148.5 11.56 11
  148.6 23.69 23
  148.7 38.14 38
  148.8 55.33 55
  148.9 74.57 74
  149.0 91.22 91
  149.1 99.98 99
  149.2 98.04 97
  149.3 83.54 83
  149.4 56.98 56
  149.5 26.3 26
  149.6 4.1 4
  154.7 0.99 0
  154.8 2.22 2
  154.9 4.51 4
  155.0 6.53 6
  155.1 6.63 6
  155.2 4.7 4
  155.3 2.3 2
  156.8 3.5 3
  156.9 6.01 6
  157.0 9.4 9
  157.1 11.9 11
  157.2 12.31 12
  157.3 10.77 10
  157.4 7.98 7
  157.5 4.71 4
  157.6 1.96 1
  158.8 4.29 4
  158.9 5.13 5
  159.0 8.75 8
  159.1 13.0 12
  159.2 13.52 13
  159.3 9.3 9
  159.4 3.87 3
  160.4 0.81 0
  160.5 2.82 2
  160.6 6.37 6
  160.7 10.04 10
  160.8 12.7 12
  160.9 15.19 15
  161.0 18.69 18
  161.1 21.58 21
  161.2 20.5 20
  161.3 14.88 14
  161.4 7.97 7
  161.5 3.08 3
  162.4 1.55 1
  162.5 2.6 2
  162.6 5.91 5
  162.7 12.03 12
  162.8 20.6 20
  162.9 29.83 29
  163.0 36.72 36
  163.1 38.19 38
  163.2 33.11 33
  163.3 23.37 23
  163.4 12.67 12
  163.5 4.44 4
  170.7 3.04 3
  170.8 4.75 4
  170.9 6.86 6
  171.0 8.32 8
  171.1 8.54 8
  171.2 7.72 7
  171.3 6.53 6
  171.4 5.27 5
  171.5 3.8 3
  172.6 1.65 1
  172.7 4.08 4
  172.8 6.83 6
  172.9 8.59 8
  173.0 9.2 9
  173.1 9.77 9
  173.2 10.78 10
  173.3 10.97 10
  173.4 8.86 8
  173.5 4.98 4
  173.6 1.72 1
  174.4 1.9 1
  174.5 3.14 3
  174.6 4.19 4
  174.7 5.08 5
  174.8 6.38 6
  174.9 7.98 7
  175.0 8.8 8
  175.1 8.87 8
  175.2 9.9 9
  175.3 12.13 12
  175.4 12.56 12
  175.5 8.99 8
  175.6 3.6 3
  176.2 1.05 1
  176.3 3.11 3
  176.4 6.92 6
  176.5 10.22 10
  176.6 10.87 10
  176.7 10.58 10
  176.8 14.42 14
  176.9 25.35 25
  177.0 40.69 40
  177.1 55.27 55
  177.2 65.38 65
  177.3 67.65 67
  177.4 58.08 58
  177.5 37.26 37
  177.6 14.25 14
  177.7 0.71 0
  182.6 1.43 1
  182.7 3.09 3
  182.8 4.69 4
  182.9 6.44 6
  183.0 8.49 8
  183.1 10.94 10
  183.2 12.27 12
  183.3 10.66 10
  183.4 6.53 6
  183.5 2.49 2
  186.9 1.16 1
  187.0 3.15 3
  187.1 6.87 6
  187.2 10.46 10
  187.3 11.33 11
  187.4 8.69 8
  187.5 4.47 4
  188.3 2.04 2
  188.4 3.31 3
  188.5 4.61 4
  188.6 6.11 6
  188.7 7.8 7
  188.8 9.11 9
  188.9 9.85 9
  189.0 10.63 10
  189.1 11.76 11
  189.2 12.3 12
  189.3 11.01 10
  189.4 7.9 7
  189.5 4.29 4
  190.6 1.1 1
  190.7 2.74 2
  190.8 4.77 4
  190.9 5.67 5
  191.0 4.72 4
  193.0 1.21 1
  193.1 3.16 3
  193.2 5.09 5
  193.3 5.31 5
  193.4 3.63 3
  194.6 1.05 1
  194.7 2.57 2
  194.8 4.53 4
  194.9 5.62 5
  195.0 5.22 5
  195.1 3.97 3
  196.5 1.06 1
  196.6 3.97 3
  196.7 7.51 7
  196.8 9.74 9
  196.9 10.55 10
  197.0 11.46 11
  197.1 13.11 13
  197.2 14.48 14
  197.3 14.29 14
  197.4 11.93 11
  197.5 7.77 7
  197.6 3.4 3
  200.7 0.84 0
  200.8 2.37 2
  200.9 4.78 4
  201.0 6.5 6
  201.1 6.41 6
  201.2 4.98 4
  201.3 3.31 3
  210.8 0.95 0
  210.9 2.91 2
  211.0 6.12 6
  211.1 8.77 8
  211.2 9.2 9
  211.3 7.46 7
  211.4 4.83 4
  211.5 2.48 2
  214.5 0.83 0
  214.6 2.06 2
  214.7 5.42 5
  214.8 10.39 10
  214.9 13.86 13
  215.0 13.29 13
  222.4 1.32 1
  222.5 2.86 2
  222.6 4.6 4
  222.7 5.21 5
  222.8 4.28 4
  222.9 3.41 3
  223.0 4.48 4
  223.1 7.22 7
  223.2 9.57 9
  223.3 10.19 10
  223.4 9.13 9
  223.5 6.83 6
  223.6 3.9 3
  224.6 0.98 0
  224.7 3.03 3
  224.8 5.74 5
  224.9 7.24 7
  225.0 6.75 6
  225.1 5.79 5
  225.2 6.07 6
  225.3 6.84 6
  225.4 6.12 6
  225.5 3.7 3
  226.6 2.19 2
  226.7 3.76 3
  226.8 5.41 5
  226.9 6.54 6
  227.0 6.55 6
  227.1 5.13 5
  227.2 2.98 2
  242.5 2.16 2
  242.6 3.23 3
  242.7 4.27 4
  242.8 6.44 6
  242.9 10.76 10
  243.0 15.37 15
  243.1 16.34 16
  243.2 12.3 12
  243.3 6.3 6
  243.4 2.54 2
  246.7 0.87 0
  246.8 2.51 2
  246.9 4.53 4
  247.0 5.29 5
  247.1 4.37 4
  247.2 3.13 3
  247.3 2.64 2
  247.4 2.45 2
  247.5 1.82 1
  247.6 1.0 0
  247.7 0.62 0
  247.8 0.65 0
  247.9 0.77 0
  248.0 0.81 0
  248.1 0.8 0
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  248.3 0.77 0
  248.4 0.79 0
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  250.0 0.81 0
  250.1 0.82 0
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  250.7 0.78 0
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  251.6 0.8 0
  251.7 0.8 0
  251.8 0.8 0
  251.9 0.79 0
  252.0 0.71 0
  252.1 0.51 0
  252.2 0.36 0
  252.3 0.62 0
  252.4 1.22 1
  252.5 3.58 3
  252.6 9.37 9
  252.7 19.76 19
  252.8 34.31 34
  252.9 49.12 49
  253.0 59.31 59
  253.1 63.54 63
  253.2 64.8 64
  253.3 65.13 65
  253.4 61.02 60
  253.5 47.42 47
  253.6 26.32 26
  253.7 7.32 7
  253.8 0.04 0
  262.9 1.45 1
  263.0 3.09 3
  263.1 4.63 4
  263.2 4.72 4
  263.3 3.17 3
  270.3 1.44 1
  270.4 3.22 3
  270.5 4.68 4
  270.6 6.74 6
  270.7 12.89 12
  270.8 25.19 25
  270.9 40.93 40
  271.0 54.59 54
  271.1 62.74 62
  271.2 65.71 65
  271.3 63.98 63
  271.4 55.09 55
  271.5 37.47 37
  271.6 16.45 16
  271.7 2.05 2
  272.4 1.34 1
  272.5 3.13 3
  272.6 4.72 4
  272.7 4.62 4
  272.8 2.8 2
  273.1 1.35 1
  273.2 3.4 3
  273.3 4.88 4
  273.4 4.53 4
  273.5 2.72 2
  298.6 1.08 1
  298.7 2.29 2
  298.8 4.98 4
  298.9 8.93 8
  299.0 13.99 13
  299.1 20.11 20
  299.2 25.77 25
  299.3 27.37 27
  299.4 22.27 22
  299.5 12.51 12
  299.6 3.65 3
  316.4 0.51 0
  316.5 2.07 2
  316.6 5.6 5
  316.7 11.8 11
  316.8 20.95 20
  316.9 33.77 33
  317.0 49.98 49
  317.1 65.2 65
  317.2 72.85 72
  317.3 70.26 70
  317.4 59.52 59
  317.5 43.01 42
  317.6 23.46 23
  317.7 6.56 6
  317.8 0.11 0
//