ACCESSION: MSBNK-RIKEN_NPDepo-NGA01947
RECORD_TITLE: Feselol; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-0w29-0971000000-8dcc1942b46ee26c7f36
PK$NUM_PEAK: 176
PK$PEAK: m/z int. rel.int.
  92.8 2.18 2
  92.9 3.55 3
  93.0 4.99 4
  93.1 5.73 5
  93.2 5.41 5
  93.3 4.29 4
  93.4 2.87 2
  94.6 2.4 2
  94.7 3.92 3
  94.8 5.8 5
  94.9 7.77 7
  95.0 9.6 9
  95.1 11.16 11
  95.2 12.11 12
  95.3 11.9 11
  95.4 10.06 10
  95.5 6.76 6
  95.6 3.1 3
  106.6 2.07 2
  106.7 3.83 3
  106.8 6.65 6
  106.9 10.01 9
  107.0 12.72 12
  107.1 13.84 13
  107.2 13.39 13
  107.3 11.78 11
  107.4 9.13 9
  107.5 5.66 5
  107.6 2.32 2
  108.5 1.19 1
  108.6 2.28 2
  108.7 4.25 4
  108.8 7.32 7
  108.9 10.89 10
  109.0 13.73 13
  109.1 14.93 14
  109.2 14.65 14
  109.3 13.47 13
  109.4 11.31 11
  109.5 7.82 7
  109.6 3.69 3
  118.6 1.89 1
  118.7 3.25 3
  118.8 5.21 5
  118.9 7.45 7
  119.0 9.25 9
  119.1 9.91 9
  119.2 9.31 9
  119.3 7.79 7
  119.4 5.69 5
  119.5 3.29 3
  132.5 1.18 1
  132.6 2.37 2
  132.7 3.95 3
  132.8 6.2 6
  132.9 9.1 9
  133.0 11.73 11
  133.1 13.03 13
  133.2 12.84 12
  133.3 11.45 11
  133.4 8.76 8
  133.5 5.01 5
  133.6 1.53 1
  146.6 1.84 1
  146.7 3.7 3
  146.8 6.33 6
  146.9 9.32 9
  147.0 11.91 11
  147.1 13.44 13
  147.2 13.6 13
  147.3 12.23 12
  147.4 9.23 9
  147.5 5.15 5
  147.6 1.49 1
  160.7 2.26 2
  160.8 3.85 3
  160.9 6.16 6
  161.0 8.53 8
  161.1 10.14 10
  161.2 10.63 10
  161.3 10.08 10
  161.4 8.47 8
  161.5 5.79 5
  161.6 2.75 2
  162.3 1.3 1
  162.4 3.92 3
  162.5 8.68 8
  162.6 16.28 16
  162.7 27.57 27
  162.8 42.85 42
  162.9 60.14 60
  163.0 74.53 74
  163.1 80.6 80
  163.2 75.92 75
  163.3 61.7 61
  163.4 41.46 41
  163.5 20.58 20
  163.6 5.06 5
  163.7 0.0 0
  174.7 2.23 2
  174.8 3.59 3
  174.9 5.04 5
  175.0 6.3 6
  175.1 7.14 7
  175.2 7.34 7
  175.3 6.76 6
  175.4 5.36 5
  175.5 3.35 3
  202.3 0.25 0
  202.4 1.44 1
  202.5 4.64 4
  202.6 9.83 9
  202.7 17.5 17
  202.8 29.62 29
  202.9 47.72 47
  203.0 69.58 69
  203.1 89.02 88
  203.2 100.0 99
  203.3 99.48 99
  203.4 86.66 86
  203.5 62.86 62
  203.6 34.03 33
  203.7 10.13 10
  203.8 0.0 0
  214.7 1.71 1
  214.8 3.32 3
  214.9 5.18 5
  215.0 6.4 6
  215.1 6.61 6
  215.2 5.98 5
  215.3 4.69 4
  215.4 2.9 2
  254.6 2.22 2
  254.7 3.49 3
  254.8 5.46 5
  254.9 7.93 7
  255.0 10.25 10
  255.1 11.75 11
  255.2 12.06 12
  255.3 10.8 10
  255.4 7.9 7
  255.5 4.15 4
  255.6 1.04 1
  268.5 1.04 1
  268.6 2.48 2
  268.7 4.82 4
  268.8 7.94 7
  268.9 11.29 11
  269.0 13.95 13
  269.1 15.29 15
  269.2 15.38 15
  269.3 14.32 14
  269.4 11.7 11
  269.5 7.46 7
  269.6 2.96 2
  364.6 1.7 1
  364.7 3.15 3
  364.8 6.2 6
  364.9 11.13 11
  365.0 16.82 16
  365.1 21.68 21
  365.2 24.86 24
  365.3 25.82 25
  365.4 23.34 23
  365.5 16.8 16
  365.6 8.33 8
  365.7 1.7 1
  382.8 1.85 1
  382.9 2.9 2
  383.0 4.4 4
  383.1 5.91 5
  383.2 6.86 6
  383.3 6.92 6
  383.4 5.97 5
  383.5 4.1 4
  383.6 1.88 1
//