MassBank Record: NGA01945



 Feselol; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA01945
RECORD_TITLE: Feselol; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
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: PUBCHEM CID:1400536 CH$LINK: INCHIKEY MCTDXPDDZLFJHR-XLRKYUMYSA-N
AC$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$SPLASH: splash10-03di-1900000000-d70468367892dbbc973e PK$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 //