ACCESSION: MSBNK-RIKEN_NPDepo-NGA03145
RECORD_TITLE: 8-hydroxy-2-oxo-1(10),3-guaiadiene-12,6-olide, Ac; 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: SubCategory_DNP: : Sesquiterpenoids

CH$NAME: 8-hydroxy-2-oxo-1(10),3-guaiadiene-12,6-olide, Ac
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C₁₇H₂₀O₅
CH$EXACT_MASS: 304.346
CH$SMILES: CC(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)[C@@H]2[C@H]2OC(=O)[C@@H](C)C12
CH$IUPAC: InChI=1S/C17H20O5/c1-7-5-11(19)13-8(2)6-12(21-10(4)18)15-9(3)17(20)22-16(15)14(7)13/h5,9,12,14-16H,6H2,1-4H3/t9-,12-,14-,15?,16+/m0/s1
CH$LINK: INCHIKEY QONYNSMAVSRIRD-SHVWVCQGSA-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$SPLASH: splash10-014i-2910000000-91bac5a00fcf39c3e8d5
PK$NUM_PEAK: 271
PK$PEAK: m/z int. rel.int.
  68.2 0.7 0
  68.3 2.78 2
  68.4 8.05 8
  68.5 16.87 16
  68.6 29.8 29
  68.7 47.12 47
  68.8 66.75 66
  68.9 84.18 84
  69.0 95.7 95
  69.1 100.0 99
  69.2 95.63 95
  69.3 80.08 79
  69.4 54.18 54
  69.5 25.7 25
  69.6 4.96 4
  69.7 0.0 0
  96.4 1.37 1
  96.5 2.45 2
  96.6 3.59 3
  96.7 4.51 4
  96.8 5.17 5
  96.9 5.72 5
  97.0 6.17 6
  97.1 6.44 6
  97.2 6.46 6
  97.3 6.05 6
  97.4 4.88 4
  97.5 2.99 2
  104.9 2.78 2
  105.0 3.66 3
  105.1 4.65 4
  105.2 5.65 5
  105.3 5.9 5
  105.4 4.66 4
  105.5 2.4 2
  118.6 2.66 2
  118.7 3.75 3
  118.8 5.47 5
  118.9 7.86 7
  119.0 10.07 10
  119.1 10.88 10
  119.2 10.12 10
  119.3 8.55 8
  119.4 6.55 6
  119.5 4.03 4
  119.6 1.49 1
  120.8 2.47 2
  120.9 4.16 4
  121.0 5.58 5
  121.1 5.78 5
  121.2 4.9 4
  121.3 3.79 3
  121.4 2.84 2
  132.6 1.58 1
  132.7 3.07 3
  132.8 5.27 5
  132.9 7.64 7
  133.0 9.1 9
  133.1 9.14 9
  133.2 8.25 8
  133.3 7.01 7
  133.4 5.3 5
  133.5 3.04 3
  134.7 1.66 1
  134.8 2.76 2
  134.9 4.1 4
  135.0 5.33 5
  135.1 5.89 5
  135.2 5.4 5
  135.3 4.01 4
  135.4 2.29 2
  142.5 2.31 2
  142.6 3.67 3
  142.7 6.03 6
  142.8 8.97 8
  142.9 11.44 11
  143.0 12.57 12
  143.1 12.45 12
  143.2 11.8 11
  143.3 10.71 10
  143.4 8.41 8
  143.5 4.87 4
  143.6 1.62 1
  144.5 1.15 1
  144.6 2.42 2
  144.7 4.08 4
  144.8 6.25 6
  144.9 8.58 8
  145.0 9.99 9
  145.1 9.83 9
  145.2 8.67 8
  145.3 7.31 7
  145.4 5.68 5
  145.5 3.49 3
  146.3 1.25 1
  146.4 2.39 2
  146.5 4.12 4
  146.6 6.46 6
  146.7 9.84 9
  146.8 14.5 14
  146.9 19.66 19
  147.0 23.98 23
  147.1 26.56 26
  147.2 26.88 26
  147.3 24.21 24
  147.4 18.22 18
  147.5 10.27 10
  147.6 3.26 3
  148.6 1.97 1
  148.7 3.5 3
  148.8 5.41 5
  148.9 7.34 7
  149.0 8.89 8
  149.1 9.71 9
  149.2 9.47 9
  149.3 7.89 7
  149.4 5.2 5
  149.5 2.33 2
  155.6 2.76 2
  155.7 5.13 5
  155.8 8.42 8
  155.9 11.38 11
  156.0 13.02 13
  156.1 13.37 13
  156.2 12.8 12
  156.3 11.18 11
  156.4 8.57 8
  156.7 5.68 5
  156.8 8.0 7
  156.9 10.99 10
  157.0 13.53 13
  157.1 14.75 14
  157.2 14.67 14
  157.3 13.53 13
  157.4 10.94 10
  157.5 6.93 6
  157.6 3.17 3
  158.8 1.85 1
  158.9 3.58 3
  159.0 5.29 5
  159.1 6.03 6
  159.2 5.46 5
  159.3 4.06 4
  160.5 4.18 4
  160.6 5.63 5
  160.7 8.0 7
  160.8 11.91 11
  160.9 17.13 17
  161.0 21.98 21
  161.1 24.88 24
  161.2 25.75 25
  161.3 24.82 24
  161.4 21.16 21
  161.5 14.3 14
  161.6 6.42 6
  161.7 1.05 1
  170.4 2.66 2
  170.5 3.69 3
  170.6 6.96 6
  170.7 13.16 13
  170.8 21.44 21
  170.9 30.1 30
  171.0 37.67 37
  171.1 43.19 43
  171.2 45.43 45
  171.3 42.73 42
  171.4 34.31 34
  171.5 22.28 22
  171.6 11.76 11
  171.8 9.18 9
  171.9 13.69 13
  172.0 17.12 17
  172.1 18.16 18
  172.2 17.28 17
  172.3 15.08 15
  172.4 11.69 11
  172.5 7.53 7
  174.5 4.81 4
  174.6 5.87 5
  174.7 8.53 8
  174.8 13.13 13
  174.9 18.59 18
  175.0 22.92 22
  175.1 25.02 24
  175.2 25.24 25
  175.3 23.8 23
  175.4 19.68 19
  175.5 12.63 12
  175.6 5.09 5
  175.7 0.74 0
  180.7 1.57 1
  180.8 2.81 2
  180.9 4.17 4
  181.0 5.2 5
  181.1 5.78 5
  181.2 5.96 5
  181.3 5.47 5
  181.4 4.03 4
  181.5 2.05 2
  183.5 2.74 2
  183.6 4.38 4
  183.7 7.07 7
  183.8 10.25 10
  183.9 12.84 12
  184.0 14.24 14
  184.1 14.94 14
  184.2 15.42 15
  184.3 14.95 14
  184.4 12.53 12
  184.5 8.68 8
  184.8 6.28 6
  184.9 9.5 9
  185.0 12.12 12
  185.1 13.02 13
  185.2 12.36 12
  185.3 10.38 10
  185.4 7.04 7
  185.5 3.16 3
  188.5 3.06 3
  188.6 4.85 4
  188.7 7.95 7
  188.8 12.73 12
  188.9 18.71 18
  189.0 24.18 24
  189.1 27.67 27
  189.2 29.01 28
  189.3 28.1 28
  189.4 23.84 23
  189.5 15.97 15
  189.6 7.09 7
  189.7 1.04 1
  198.3 0.96 0
  198.4 2.12 2
  198.5 3.9 3
  198.6 6.76 6
  198.7 12.03 12
  198.8 20.55 20
  198.9 30.81 30
  199.0 39.52 39
  199.1 44.29 44
  199.2 44.94 44
  199.3 41.71 41
  199.4 33.9 33
  199.5 21.85 21
  199.6 9.17 9
  199.7 0.77 0
  216.5 1.02 1
  216.6 2.47 2
  216.7 4.87 4
  216.8 8.16 8
  216.9 11.93 11
  217.0 15.36 15
  217.1 17.61 17
  217.2 18.31 18
  217.3 17.11 17
  217.4 13.55 13
  217.5 8.17 8
  217.6 3.0 2
  244.4 1.31 1
  244.5 3.2 3
  244.6 5.77 5
  244.7 8.81 8
  244.8 12.52 12
  244.9 17.23 17
  245.0 22.32 22
  245.1 25.84 25
  245.2 26.1 26
  245.3 22.98 22
  245.4 17.4 17
  245.5 10.47 10
  245.6 3.96 3
//