ACCESSION: MSBNK-RIKEN_NPDepo-NGA00537
RECORD_TITLE: Austricin; 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
COMMENT: SubCategory_DNP: Sesquiterpenoids

CH$NAME: Austricin
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C₁₅H₁₈O₄
CH$EXACT_MASS: 262.3083
CH$SMILES: CC1=CC(=O)C2=C(C)C[C@H](O)C3[C@H](C)C(=O)O[C@@H]3C12
CH$IUPAC: InChI=1S/C15H18O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,8,10,12-14,17H,4H2,1-3H3/t8-,10-,12?,13?,14+/m0/s1
CH$LINK: CAS 10180-88-8
CH$LINK: CHEMSPIDER 89537 5140955
CH$LINK: INCHIKEY YMUOZXZDDBRJEP-GPSNSKMASA-N
CH$LINK: PUBCHEM CID:20105820

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$SPLASH: splash10-00xr-2900000000-91bceaa672603033e87a
PK$NUM_PEAK: 417
PK$PEAK: m/z int. rel.int.
  54.6 3.64 3
  54.7 5.05 5
  54.8 6.98 6
  54.9 8.81 8
  55.0 9.42 9
  55.1 8.32 8
  55.2 6.17 6
  55.3 3.86 3
  66.6 2.12 2
  66.7 4.18 4
  66.8 7.26 7
  66.9 9.93 9
  67.0 10.81 10
  67.1 9.88 9
  67.2 8.02 8
  67.3 5.71 5
  67.4 3.15 3
  68.1 1.38 1
  68.2 2.92 2
  68.3 5.5 5
  68.4 8.87 8
  68.5 13.67 13
  68.6 22.53 22
  68.7 38.47 38
  68.8 60.78 60
  68.9 82.98 82
  69.0 96.61 96
  69.1 97.58 97
  69.2 87.16 87
  69.3 67.81 67
  69.4 42.4 42
  69.5 17.46 17
  69.6 1.45 1
  70.4 1.99 1
  70.5 3.59 3
  70.6 6.63 6
  70.7 10.79 10
  70.8 15.26 15
  70.9 19.16 19
  71.0 21.45 21
  71.1 21.2 21
  71.2 18.14 18
  71.3 12.89 12
  71.4 6.9 6
  71.5 2.04 2
  78.7 2.15 2
  78.8 3.88 3
  78.9 5.67 5
  79.0 6.56 6
  79.1 6.3 6
  79.2 5.15 5
  79.3 3.48 3
  80.6 1.18 1
  80.7 2.57 2
  80.8 4.44 4
  80.9 5.7 5
  81.0 5.77 5
  81.1 5.38 5
  81.2 5.4 5
  81.3 5.37 5
  81.4 4.27 4
  81.5 2.24 2
  82.6 1.86 1
  82.7 3.19 3
  82.8 4.87 4
  82.9 6.3 6
  83.0 6.96 6
  83.1 6.64 6
  83.2 5.37 5
  83.3 3.42 3
  90.5 1.51 1
  90.6 3.13 3
  90.7 5.59 5
  90.8 8.14 8
  90.9 10.0 9
  91.0 11.08 11
  91.1 11.4 11
  91.2 10.41 10
  91.3 7.64 7
  91.4 3.9 3
  92.5 2.05 2
  92.6 3.86 3
  92.7 6.76 6
  92.8 10.08 10
  92.9 12.73 12
  93.0 14.4 14
  93.1 15.19 15
  93.2 14.5 14
  93.3 11.53 11
  93.4 7.0 6
  93.5 3.04 3
  94.5 2.91 2
  94.6 3.95 3
  94.7 5.17 5
  94.8 6.76 6
  94.9 8.67 8
  95.0 10.52 10
  95.1 11.79 11
  95.2 11.9 11
  95.3 10.22 10
  95.4 6.75 6
  95.5 2.79 2
  104.4 1.76 1
  104.5 3.31 3
  104.6 5.5 5
  104.7 8.42 8
  104.8 12.17 12
  104.9 16.46 16
  105.0 20.37 20
  105.1 22.42 22
  105.2 21.23 21
  105.3 16.51 16
  105.4 9.72 9
  105.5 3.53 3
  106.7 3.6 3
  106.8 4.87 4
  106.9 6.33 6
  107.0 7.8 7
  107.1 8.82 8
  107.2 8.5 8
  107.3 6.35 6
  107.4 3.18 3
  108.6 2.67 2
  108.7 4.84 4
  108.8 7.49 7
  108.9 9.6 9
  109.0 10.77 10
  109.1 11.31 11
  109.2 11.04 11
  109.3 9.07 9
  109.4 5.42 5
  109.5 1.77 1
  118.3 2.04 2
  118.4 3.61 3
  118.5 5.41 5
  118.6 8.09 8
  118.7 12.88 12
  118.8 20.28 20
  118.9 28.84 28
  119.0 35.55 35
  119.1 37.8 37
  119.2 34.75 34
  119.3 27.23 27
  119.4 17.14 17
  119.5 7.59 7
  119.6 1.38 1
  120.4 1.15 1
  120.5 2.7 2
  120.6 5.36 5
  120.7 8.57 8
  120.8 11.37 11
  120.9 13.26 13
  121.0 14.38 14
  121.1 14.5 14
  121.2 12.7 12
  121.3 8.71 8
  121.4 4.06 4
  122.7 4.0 3
  122.8 6.69 6
  122.9 9.36 9
  123.0 10.84 10
  123.1 10.87 10
  123.2 9.48 9
  123.3 6.72 6
  123.4 3.35 3
  127.6 2.63 2
  127.7 4.77 4
  127.8 8.17 8
  127.9 11.53 11
  128.0 14.46 14
  128.1 16.97 16
  128.2 17.74 17
  128.3 15.07 15
  128.4 9.62 9
  128.7 5.68 5
  128.8 9.85 9
  128.9 13.26 13
  129.0 14.91 14
  129.1 15.24 15
  129.2 14.35 14
  129.3 11.55 11
  129.4 6.97 6
  129.5 2.57 2
  130.6 2.15 2
  130.7 3.78 3
  130.8 5.7 5
  130.9 7.18 7
  131.0 7.86 7
  131.1 8.02 8
  131.2 7.78 7
  131.3 6.62 6
  131.4 4.38 4
  131.5 1.96 1
  132.6 3.66 3
  132.7 6.15 6
  132.8 11.15 11
  132.9 17.3 17
  133.0 22.42 22
  133.1 24.73 24
  133.2 23.2 23
  133.3 17.87 17
  133.4 10.42 10
  133.5 3.76 3
  134.6 1.1 1
  134.7 2.31 2
  134.8 4.8 4
  134.9 8.1 8
  135.0 10.53 10
  135.1 10.43 10
  135.2 7.83 7
  135.3 4.59 4
  136.5 2.54 2
  136.6 3.98 3
  136.7 5.83 5
  136.8 8.19 8
  136.9 11.64 11
  137.0 16.06 16
  137.1 19.56 19
  137.2 19.48 19
  137.3 14.97 14
  137.4 8.18 8
  137.5 2.5 2
  142.5 2.48 2
  142.6 5.76 5
  142.7 12.3 12
  142.8 20.26 20
  142.9 26.07 26
  143.0 27.35 27
  143.1 24.97 24
  143.2 21.21 21
  143.3 16.88 16
  143.4 11.52 11
  143.5 5.9 5
  144.6 2.06 2
  144.7 3.49 3
  144.8 5.92 5
  144.9 8.43 8
  145.0 9.78 9
  145.1 9.6 9
  145.2 8.33 8
  145.3 6.36 6
  145.4 3.89 3
  146.3 4.64 4
  146.4 7.3 7
  146.5 10.06 10
  146.6 13.06 13
  146.7 18.75 18
  146.8 29.13 29
  146.9 42.29 42
  147.0 52.71 52
  147.1 55.81 55
  147.2 51.38 51
  147.3 41.92 41
  147.4 29.51 29
  147.5 16.17 16
  147.6 5.43 5
  147.7 0.63 0
  154.7 2.44 2
  154.8 4.35 4
  154.9 5.74 5
  155.0 6.07 6
  155.1 5.85 5
  155.2 5.76 5
  155.3 5.72 5
  155.4 5.25 5
  155.5 4.64 4
  155.6 5.08 5
  155.7 7.69 7
  155.8 12.55 12
  155.9 18.28 18
  156.0 22.44 22
  156.1 23.08 23
  156.2 20.23 20
  156.3 15.72 15
  156.4 11.48 11
  156.8 8.69 8
  156.9 11.47 11
  157.0 16.15 16
  157.1 20.98 20
  157.2 22.8 22
  157.3 19.79 19
  157.4 13.13 13
  157.5 6.24 6
  157.8 2.95 2
  157.9 4.74 4
  158.0 6.27 6
  158.1 6.9 6
  158.2 5.93 5
  158.3 3.75 3
  158.7 3.15 3
  158.8 5.64 5
  158.9 8.43 8
  159.0 10.59 10
  159.1 11.76 11
  159.2 11.8 11
  159.3 10.21 10
  159.4 7.04 7
  160.4 3.28 3
  160.5 6.03 6
  160.6 10.62 10
  160.7 15.67 15
  160.8 20.46 20
  160.9 25.64 25
  161.0 31.14 31
  161.1 34.51 34
  161.2 33.28 33
  161.3 27.76 27
  161.4 20.2 20
  161.5 12.33 12
  161.6 5.35 5
  161.7 0.83 0
  164.7 3.14 3
  164.8 4.55 4
  164.9 6.71 6
  165.0 8.95 8
  165.1 10.0 9
  165.2 9.12 9
  165.3 6.78 6
  165.4 4.21 4
  165.8 2.66 2
  165.9 4.06 4
  166.0 5.14 5
  166.1 5.57 5
  166.2 5.21 5
  166.3 4.02 4
  166.4 2.29 2
  168.6 2.28 2
  168.7 4.36 4
  168.8 7.0 6
  168.9 8.98 8
  169.0 9.26 9
  169.1 7.98 7
  169.2 6.14 6
  169.3 4.33 4
  170.2 2.58 2
  170.3 4.31 4
  170.4 8.11 8
  170.5 13.69 13
  170.6 21.62 21
  170.7 33.85 33
  170.8 51.45 51
  170.9 71.98 71
  171.0 89.83 89
  171.1 99.82 99
  171.2 99.99 99
  171.3 90.2 90
  171.4 70.38 70
  171.5 43.92 43
  171.6 20.88 20
  171.8 19.5 19
  171.9 33.64 33
  172.0 44.22 44
  172.1 47.71 47
  172.2 46.24 46
  172.3 41.51 41
  172.4 32.51 32
  172.5 19.43 19
  172.6 6.77 6
  174.6 3.99 3
  174.7 6.1 6
  174.8 9.82 9
  174.9 13.42 13
  175.0 15.32 15
  175.1 15.29 15
  175.2 13.94 13
  175.3 11.37 11
  175.4 7.53 7
  175.5 3.38 3
  183.5 4.72 4
  183.6 6.08 6
  183.7 9.47 9
  183.8 15.16 15
  183.9 21.73 21
  184.0 27.39 27
  184.1 30.95 30
  184.2 31.09 31
  184.3 26.25 26
  184.4 16.92 16
  184.5 6.95 6
  184.6 0.93 0
  188.5 2.51 2
  188.6 4.15 4
  188.7 5.98 5
  188.8 7.92 7
  188.9 10.53 10
  189.0 13.85 13
  189.1 16.74 16
  189.2 18.08 18
  189.3 17.58 17
  189.4 15.0 14
  189.5 10.25 10
  189.6 4.63 4
  189.7 0.6 0
  198.3 1.34 1
  198.4 2.48 2
  198.5 4.09 4
  198.6 6.79 6
  198.7 11.34 11
  198.8 17.65 17
  198.9 24.23 24
  199.0 28.84 28
  199.1 30.14 30
  199.2 28.4 28
  199.3 24.23 24
  199.4 17.65 17
  199.5 9.55 9
  199.6 2.61 2
  216.6 2.11 2
  216.7 3.39 3
  216.8 4.87 4
  216.9 6.45 6
  217.0 7.71 7
  217.1 8.16 8
  217.2 7.76 7
  217.3 6.78 6
  217.4 5.33 5
  217.5 3.45 3
//