ACCESSION: MSBNK-RIKEN_NPDepo-NGA01948
RECORD_TITLE: Feselol; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-0udi-0496000000-7ce664289f58ffd6fa6a
PK$NUM_PEAK: 117
PK$PEAK: m/z int. rel.int.
  106.7 2.01 2
  106.8 3.22 3
  106.9 4.58 4
  107.0 5.6 5
  107.1 5.88 5
  107.2 5.44 5
  107.3 4.55 4
  107.4 3.36 3
  108.6 1.0 0
  108.7 2.53 2
  108.8 4.72 4
  108.9 6.95 6
  109.0 8.46 8
  109.1 9.08 9
  109.2 9.25 9
  109.3 9.08 9
  109.4 7.89 7
  109.5 5.27 5
  109.6 2.17 2
  132.7 2.37 2
  132.8 3.61 3
  132.9 4.99 4
  133.0 6.09 6
  133.1 6.62 6
  133.2 6.63 6
  133.3 6.18 6
  133.4 5.05 5
  133.5 3.19 3
  146.8 2.99 2
  146.9 4.17 4
  147.0 5.25 5
  147.1 6.16 6
  147.2 6.83 6
  147.3 6.93 6
  147.4 5.92 5
  147.5 3.79 3
  162.3 0.79 0
  162.4 2.22 2
  162.5 4.93 4
  162.6 9.16 9
  162.7 15.46 15
  162.8 24.2 24
  162.9 34.04 34
  163.0 41.9 41
  163.1 45.28 45
  163.2 43.59 43
  163.3 37.04 37
  163.4 26.24 26
  163.5 13.75 13
  163.6 3.81 3
  202.4 1.23 1
  202.5 3.98 3
  202.6 9.25 9
  202.7 18.73 18
  202.8 33.78 33
  202.9 53.29 53
  203.0 73.52 73
  203.1 90.1 90
  203.2 99.71 99
  203.3 100.0 99
  203.4 88.94 88
  203.5 66.21 66
  203.6 36.8 36
  203.7 11.11 11
  203.8 0.13 0
  254.5 1.08 1
  254.6 2.24 2
  254.7 4.15 4
  254.8 6.85 6
  254.9 9.91 9
  255.0 12.53 12
  255.1 13.89 13
  255.2 13.46 13
  255.3 11.15 11
  255.4 7.46 7
  255.5 3.55 3
  268.5 1.12 1
  268.6 2.29 2
  268.7 4.4 4
  268.8 7.98 7
  268.9 12.75 12
  269.0 17.37 17
  269.1 20.32 20
  269.2 20.67 20
  269.3 18.12 18
  269.4 13.02 13
  269.5 6.86 6
  269.6 1.88 1
  364.5 1.92 1
  364.6 3.82 3
  364.7 7.51 7
  364.8 14.41 14
  364.9 24.8 24
  365.0 36.7 36
  365.1 46.89 46
  365.2 53.13 53
  365.3 54.28 54
  365.4 49.08 49
  365.5 36.81 36
  365.6 20.3 20
  365.7 5.86 5
  365.8 0.0 0
  382.4 0.66 0
  382.5 2.16 2
  382.6 4.4 4
  382.7 7.51 7
  382.8 12.63 12
  382.9 20.94 20
  383.0 31.92 31
  383.1 42.87 42
  383.2 50.37 50
  383.3 51.95 51
  383.4 46.49 46
  383.5 34.49 34
  383.6 19.15 19
  383.7 5.9 5
  383.8 0.0 0
//