ACCESSION: MSBNK-RIKEN_NPDepo-NGA00538
RECORD_TITLE: Austricin; 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
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$SPLASH: splash10-0229-0930000000-51bc2e818278718ff101
PK$NUM_PEAK: 255
PK$PEAK: m/z int. rel.int.
  68.3 1.59 1
  68.4 2.89 2
  68.5 5.29 5
  68.6 9.69 9
  68.7 16.34 16
  68.8 23.96 23
  68.9 30.34 30
  69.0 33.87 33
  69.1 33.85 33
  69.2 29.86 29
  69.3 22.06 22
  69.4 12.33 12
  69.5 4.03 4
  94.7 1.98 1
  94.8 4.05 4
  94.9 6.29 6
  95.0 7.54 7
  95.1 7.16 7
  95.2 5.57 5
  95.3 3.66 3
  108.7 2.45 2
  108.8 3.96 3
  108.9 5.49 5
  109.0 6.45 6
  109.1 6.33 6
  109.2 5.06 5
  109.3 3.17 3
  118.6 1.93 1
  118.7 3.38 3
  118.8 4.78 4
  118.9 5.71 5
  119.0 6.07 6
  119.1 6.03 6
  119.2 5.81 5
  119.3 5.23 5
  119.4 3.92 3
  120.6 1.91 1
  120.7 3.14 3
  120.8 4.76 4
  120.9 6.29 6
  121.0 6.95 6
  121.1 6.5 6
  121.2 5.39 5
  121.3 4.03 4
  121.4 2.52 2
  122.7 3.12 3
  122.8 4.54 4
  122.9 6.6 6
  123.0 8.49 8
  123.1 9.07 9
  123.2 7.91 7
  123.3 5.52 5
  123.4 2.84 2
  132.6 1.4 1
  132.7 3.06 3
  132.8 5.16 5
  132.9 6.97 6
  133.0 8.26 8
  133.1 9.31 9
  133.2 10.1 10
  133.3 9.66 9
  133.4 7.16 7
  133.5 3.37 3
  136.6 3.62 3
  136.7 4.7 4
  136.8 6.71 6
  136.9 9.22 9
  137.0 11.39 11
  137.1 12.68 12
  137.2 12.74 12
  137.3 10.99 10
  137.4 7.33 7
  137.5 3.1 3
  142.6 1.2 1
  142.7 2.68 2
  142.8 4.74 4
  142.9 6.53 6
  143.0 7.47 7
  143.1 7.58 7
  143.2 7.05 7
  143.3 5.82 5
  143.4 3.85 3
  146.4 2.89 2
  146.5 4.01 4
  146.6 6.39 6
  146.7 11.54 11
  146.8 19.37 19
  146.9 27.12 27
  147.0 31.36 31
  147.1 31.39 31
  147.2 29.04 29
  147.3 25.09 25
  147.4 18.4 18
  147.5 9.46 9
  147.6 1.99 1
  148.8 3.07 3
  148.9 5.16 5
  149.0 7.03 7
  149.1 7.42 7
  149.2 6.04 6
  149.3 3.71 3
  160.5 3.36 3
  160.6 4.19 4
  160.7 6.81 6
  160.8 12.64 12
  160.9 20.69 20
  161.0 27.56 27
  161.1 30.23 30
  161.2 28.36 28
  161.3 23.5 23
  161.4 17.0 16
  161.5 9.8 9
  161.6 3.52 3
  164.6 1.55 1
  164.7 2.78 2
  164.8 5.1 5
  164.9 7.69 7
  165.0 9.2 9
  165.1 9.32 9
  165.2 8.68 8
  165.3 7.38 7
  165.4 5.11 5
  165.5 2.41 2
  170.2 2.09 2
  170.3 3.93 3
  170.4 6.73 6
  170.5 11.26 11
  170.6 19.52 19
  170.7 33.39 33
  170.8 52.18 52
  170.9 71.83 71
  171.0 86.91 86
  171.1 93.71 93
  171.2 91.4 91
  171.3 80.39 80
  171.4 61.47 61
  171.5 38.55 38
  171.8 22.11 22
  171.9 33.71 33
  172.0 41.65 41
  172.1 43.6 43
  172.2 41.83 41
  172.3 38.19 38
  172.4 31.6 31
  172.5 21.01 20
  172.6 9.39 9
  172.9 3.25 3
  173.0 5.59 5
  173.1 6.82 6
  173.2 7.09 7
  173.3 6.25 6
  173.4 4.26 4
  174.5 1.19 1
  174.6 2.52 2
  174.7 5.0 4
  174.8 8.39 8
  174.9 11.84 11
  175.0 14.51 14
  175.1 15.79 15
  175.2 15.08 15
  175.3 12.03 12
  175.4 7.42 7
  175.5 3.06 3
  183.6 3.33 3
  183.7 5.06 5
  183.8 7.17 7
  183.9 8.78 8
  184.0 9.63 9
  184.1 10.06 10
  184.2 9.99 9
  184.3 8.72 8
  184.4 6.02 6
  184.5 2.85 2
  188.3 2.67 2
  188.4 4.15 4
  188.5 5.96 5
  188.6 8.18 8
  188.7 11.87 11
  188.8 18.93 18
  188.9 29.55 29
  189.0 40.51 40
  189.1 47.46 47
  189.2 48.65 48
  189.3 44.47 44
  189.4 35.02 34
  189.5 21.37 21
  189.6 7.93 7
  189.7 0.43 0
  198.3 1.17 1
  198.4 2.6 2
  198.5 4.53 4
  198.6 7.42 7
  198.7 13.68 13
  198.8 26.28 26
  198.9 43.78 43
  199.0 58.9 58
  199.1 64.87 64
  199.2 61.86 61
  199.3 54.04 53
  199.4 42.86 42
  199.5 27.91 27
  199.6 12.23 12
  199.7 1.91 1
  216.4 2.42 2
  216.5 3.8 3
  216.6 5.29 5
  216.7 8.3 8
  216.8 14.15 14
  216.9 21.65 21
  217.0 27.89 27
  217.1 31.56 31
  217.2 32.95 32
  217.3 31.07 31
  217.4 24.08 24
  217.5 13.3 13
  217.6 3.76 3
  226.8 2.53 2
  226.9 3.82 3
  227.0 5.21 5
  227.1 5.86 5
  227.2 5.05 5
  227.3 3.1 3
  234.8 2.44 2
  234.9 4.46 4
  235.0 6.6 6
  235.1 8.13 8
  235.2 8.39 8
  235.3 7.02 7
  235.4 4.4 4
  235.5 1.74 1
  244.6 1.98 1
  244.7 3.42 3
  244.8 4.7 4
  244.9 5.37 5
  245.0 5.55 5
  245.1 5.48 5
  245.2 5.07 5
  245.3 4.0 3
  245.4 2.38 2
  262.2 1.14 1
  262.3 2.9 2
  262.4 5.79 5
  262.5 9.49 9
  262.6 14.54 14
  262.7 23.86 23
  262.8 40.94 40
  262.9 64.62 64
  263.0 87.18 87
  263.1 100.0 99
  263.2 99.55 99
  263.3 86.53 86
  263.4 63.15 63
  263.5 34.96 34
  263.6 11.28 11
  263.7 1.02 1
//