ACCESSION: MSBNK-RIKEN_NPDepo-NGA01946
RECORD_TITLE: Feselol; 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, 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$SPLASH: splash10-03di-0930000000-231a95f63a8f01b7f044
PK$NUM_PEAK: 165
PK$PEAK: m/z int. rel.int.
  94.5 1.42 1
  94.6 2.91 2
  94.7 5.18 5
  94.8 8.14 8
  94.9 11.47 11
  95.0 14.52 14
  95.1 16.48 16
  95.2 16.88 16
  95.3 15.59 15
  95.4 12.39 12
  95.5 7.6 7
  95.6 2.78 2
  106.5 2.15 2
  106.6 4.02 4
  106.7 7.0 6
  106.8 11.18 11
  106.9 15.85 15
  107.0 19.56 19
  107.1 20.89 20
  107.2 19.34 19
  107.3 15.45 15
  107.4 10.33 10
  107.5 5.25 5
  107.6 1.46 1
  108.5 2.01 2
  108.6 3.41 3
  108.7 5.59 5
  108.8 8.62 8
  108.9 12.28 12
  109.0 15.75 15
  109.1 18.01 17
  109.2 18.45 18
  109.3 16.87 16
  109.4 13.06 13
  109.5 7.59 7
  109.6 2.43 2
  118.5 1.86 1
  118.6 2.97 2
  118.7 4.48 4
  118.8 6.91 6
  118.9 10.27 10
  119.0 13.51 13
  119.1 15.25 15
  119.2 14.91 14
  119.3 12.76 12
  119.4 9.31 9
  119.5 5.27 5
  119.6 1.79 1
  120.7 1.72 1
  120.8 2.98 2
  120.9 4.22 4
  121.0 4.98 4
  121.1 5.2 5
  121.2 5.11 5
  121.3 4.74 4
  121.4 3.82 3
  121.5 2.29 2
  132.5 1.71 1
  132.6 3.39 3
  132.7 5.86 5
  132.8 9.4 9
  132.9 13.59 13
  133.0 17.15 17
  133.1 18.74 18
  133.2 18.06 18
  133.3 15.66 15
  133.4 12.07 12
  133.5 7.67 7
  133.6 3.36 3
  146.5 1.27 1
  146.6 2.57 2
  146.7 4.76 4
  146.8 8.02 8
  146.9 11.83 11
  147.0 15.16 15
  147.1 17.25 17
  147.2 18.01 17
  147.3 17.44 17
  147.4 14.91 14
  147.5 10.12 10
  147.6 4.49 4
  147.7 0.5 0
  160.6 1.75 1
  160.7 3.09 3
  160.8 4.64 4
  160.9 6.53 6
  161.0 8.97 8
  161.1 11.55 11
  161.2 13.27 13
  161.3 13.17 13
  161.4 10.95 10
  161.5 7.11 7
  161.6 3.07 3
  162.3 0.77 0
  162.4 3.13 3
  162.5 9.03 9
  162.6 19.84 19
  162.7 36.11 36
  162.8 56.73 56
  162.9 77.78 77
  163.0 93.52 93
  163.1 100.0 99
  163.2 96.53 96
  163.3 83.07 82
  163.4 59.88 59
  163.5 31.78 31
  163.6 8.59 8
  163.7 0.0 0
  174.7 2.75 2
  174.8 4.28 4
  174.9 6.37 6
  175.0 8.6 8
  175.1 10.19 10
  175.2 10.49 10
  175.3 9.27 9
  175.4 6.72 6
  175.5 3.59 3
  198.6 1.99 1
  198.7 3.57 3
  198.8 5.79 5
  198.9 7.82 7
  199.0 8.72 8
  199.1 8.43 8
  199.2 7.63 7
  199.3 6.48 6
  199.4 4.64 4
  199.5 2.31 2
  202.4 1.04 1
  202.5 3.06 3
  202.6 6.06 6
  202.7 10.78 10
  202.8 19.31 19
  202.9 32.57 32
  203.0 47.55 47
  203.1 59.07 59
  203.2 64.38 64
  203.3 63.94 63
  203.4 57.71 57
  203.5 44.26 44
  203.6 25.38 25
  203.7 7.99 7
  203.8 0.0 0
  254.8 2.71 2
  254.9 3.84 3
  255.0 5.13 5
  255.1 6.06 6
  255.2 5.99 5
  255.3 4.79 4
  255.4 2.94 2
  268.7 1.77 1
  268.8 2.92 2
  268.9 4.47 4
  269.0 5.92 5
  269.1 6.77 6
  269.2 6.95 6
  269.3 6.5 6
  269.4 5.17 5
  269.5 3.03 3
  364.9 2.42 2
  365.0 3.7 3
  365.1 5.16 5
  365.2 5.94 5
  365.3 5.72 5
  365.4 4.84 4
  365.5 3.57 3
//