ACCESSION: MSBNK-RIKEN_NPDepo-NGA01945
RECORD_TITLE: Feselol; 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, Coumarins, Coumarin terpenoids, Sesquiterpenoids, Ferula terpenoids

CH$NAME: Feselol
CH$COMPOUND_CLASS: Benzopyranoids
CH$FORMULA: C₂₄H₃₀O₄
CH$EXACT_MASS: 382.5043
CH$SMILES: CC1=CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1
CH$IUPAC: InChI=1S/C24H30O4/c1-15-5-9-20-23(2,3)21(25)11-12-24(20,4)18(15)14-27-17-8-6-16-7-10-22(26)28-19(16)13-17/h5-8,10,13,18,20-21,25H,9,11-12,14H2,1-4H3/t18-,20-,21-,24+/m1/s1
CH$LINK: CAS 51020-36-1
CH$LINK: CHEMSPIDER 1400536
CH$LINK: INCHIKEY MCTDXPDDZLFJHR-XLRKYUMYSA-N
CH$LINK: COMPTOX DTXSID80199022
CH$LINK: PUBCHEM CID:179577

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$SPLASH: splash10-03di-1900000000-d70468367892dbbc973e
PK$NUM_PEAK: 189
PK$PEAK: m/z int. rel.int.
  68.7 2.06 2
  68.8 3.02 3
  68.9 4.6 4
  69.0 6.39 6
  69.1 7.49 7
  69.2 7.31 7
  69.3 6.09 6
  69.4 4.36 4
  69.5 2.51 2
  80.8 3.29 3
  80.9 4.53 4
  81.0 5.93 5
  81.1 6.71 6
  81.2 6.49 6
  81.3 5.4 5
  81.4 3.69 3
  81.5 1.79 1
  92.7 2.48 2
  92.8 3.65 3
  92.9 5.12 5
  93.0 6.61 6
  93.1 7.51 7
  93.2 7.27 7
  93.3 5.88 5
  93.4 3.76 3
  93.5 1.63 1
  94.5 1.44 1
  94.6 3.04 3
  94.7 5.76 5
  94.8 9.53 9
  94.9 13.67 13
  95.0 17.08 17
  95.1 18.83 18
  95.2 18.49 18
  95.3 16.09 16
  95.4 11.94 11
  95.5 6.95 6
  95.6 2.6 2
  104.5 1.06 1
  104.6 2.23 2
  104.7 3.71 3
  104.8 5.26 5
  104.9 6.76 6
  105.0 8.08 8
  105.1 8.89 8
  105.2 8.89 8
  105.3 7.92 7
  105.4 5.99 5
  105.5 3.44 3
  106.4 0.78 0
  106.5 1.97 1
  106.6 4.14 4
  106.7 7.39 7
  106.8 11.83 11
  106.9 17.09 17
  107.0 21.87 21
  107.1 24.5 24
  107.2 23.85 23
  107.3 19.67 19
  107.4 12.89 12
  107.5 5.87 5
  107.6 1.27 1
  108.5 2.26 2
  108.6 3.39 3
  108.7 5.29 5
  108.8 8.41 8
  108.9 12.4 12
  109.0 15.93 15
  109.1 17.79 17
  109.2 17.78 17
  109.3 16.28 16
  109.4 13.28 13
  109.5 8.81 8
  109.6 3.99 3
  109.7 0.61 0
  118.5 1.87 1
  118.6 3.64 3
  118.7 6.7 6
  118.8 11.14 11
  118.9 16.08 16
  119.0 19.8 19
  119.1 21.0 20
  119.2 19.75 19
  119.3 16.75 16
  119.4 12.35 12
  119.5 7.05 7
  119.6 2.32 2
  120.7 2.14 2
  120.8 3.49 3
  120.9 5.18 5
  121.0 6.52 6
  121.1 7.12 7
  121.2 7.08 7
  121.3 6.46 6
  121.4 5.05 5
  121.5 2.95 2
  122.8 2.36 2
  122.9 3.43 3
  123.0 4.65 4
  123.1 5.6 5
  123.2 5.84 5
  123.3 5.17 5
  123.4 3.76 3
  123.5 2.09 2
  132.4 1.24 1
  132.5 2.23 2
  132.6 3.89 3
  132.7 6.72 6
  132.8 10.81 10
  132.9 15.24 15
  133.0 18.67 18
  133.1 20.66 20
  133.2 21.73 21
  133.3 21.59 21
  133.4 18.64 18
  133.5 12.31 12
  133.6 5.03 5
  133.7 0.26 0
  146.5 1.19 1
  146.6 2.85 2
  146.7 5.36 5
  146.8 9.07 9
  146.9 13.92 13
  147.0 18.64 18
  147.1 21.34 21
  147.2 21.32 21
  147.3 19.42 19
  147.4 16.32 16
  147.5 11.79 11
  147.6 6.23 6
  147.7 1.57 1
  160.6 2.36 2
  160.7 3.36 3
  160.8 4.89 4
  160.9 7.32 7
  161.0 10.23 10
  161.1 12.35 12
  161.2 12.89 12
  161.3 12.06 12
  161.4 10.11 10
  161.5 6.95 6
  161.6 3.25 3
  162.2 0.65 0
  162.3 2.32 2
  162.4 6.33 6
  162.5 13.59 13
  162.6 24.54 24
  162.7 39.08 39
  162.8 56.61 56
  162.9 75.5 75
  163.0 91.77 91
  163.1 100.0 99
  163.2 96.64 96
  163.3 81.75 81
  163.4 58.17 58
  163.5 31.48 31
  163.6 9.59 9
  163.7 0.0 0
  174.7 2.28 2
  174.8 3.62 3
  174.9 5.41 5
  175.0 7.1 7
  175.1 8.1 8
  175.2 8.05 8
  175.3 6.93 6
  175.4 4.94 4
  175.5 2.58 2
  198.6 1.82 1
  198.7 3.16 3
  198.8 5.15 5
  198.9 6.97 6
  199.0 7.82 7
  199.1 7.79 7
  199.2 7.4 7
  199.3 6.64 6
  199.4 5.07 5
  199.5 2.83 2
  202.6 1.59 1
  202.7 3.13 3
  202.8 5.33 5
  202.9 8.61 8
  203.0 12.74 12
  203.1 16.26 16
  203.2 17.69 17
  203.3 16.9 16
  203.4 14.47 14
  203.5 10.67 10
  203.6 6.01 6
  203.7 1.92 1
//