MassBank Record: NGA00214



 O-(3-Hydroxy-7-drimen-11-yl)umbelliferone; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA00214
RECORD_TITLE: O-(3-Hydroxy-7-drimen-11-yl)umbelliferone; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$NAME: O-(3-Hydroxy-7-drimen-11-yl)umbelliferone CH$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$LINK: INCHIKEY MCTDXPDDZLFJHR-LOCCHRAXSA-N
AC$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$SPLASH: splash10-0gx0-0955000000-ca5130ca7f9fb0564ed7 PK$NUM_PEAK: 124 PK$PEAK: m/z int. rel.int. 94.6 1.46 1 94.7 3.02 3 94.8 5.28 5 94.9 7.39 7 95.0 8.44 8 95.1 8.29 8 95.2 7.3 7 95.3 5.63 5 95.4 3.41 3 108.8 2.51 2 108.9 4.12 4 109.0 5.67 5 109.1 6.09 6 109.2 5.21 5 109.3 3.71 3 118.5 1.97 1 118.6 3.62 3 118.7 5.86 5 118.8 7.74 7 118.9 8.52 8 119.0 8.57 8 119.1 8.76 8 119.2 9.05 9 119.3 8.31 8 119.4 5.83 5 119.5 2.57 2 132.5 1.32 1 132.6 2.71 2 132.7 4.99 4 132.8 7.73 7 132.9 9.79 9 133.0 10.4 10 133.1 10.08 10 133.2 9.69 9 133.3 8.99 8 133.4 7.0 6 133.5 3.81 3 146.5 1.94 1 146.6 4.79 4 146.7 9.45 9 146.8 14.65 14 146.9 18.9 18 147.0 21.59 21 147.1 22.8 22 147.2 22.37 22 147.3 19.63 19 147.4 14.35 14 147.5 7.72 7 147.6 2.15 2 160.6 1.2 1 160.7 2.9 2 160.8 5.31 5 160.9 7.96 7 161.0 10.2 10 161.1 11.55 11 161.2 11.89 11 161.3 11.23 11 161.4 9.31 9 161.5 6.15 6 161.6 2.75 2 162.2 1.53 1 162.3 3.81 3 162.4 6.5 6 162.5 9.54 9 162.6 15.9 15 162.7 29.96 29 162.8 51.96 51 162.9 75.62 75 163.0 92.53 92 163.1 97.88 97 163.2 91.42 91 163.3 74.75 74 163.4 50.8 50 163.5 25.49 25 163.6 6.46 6 163.7 0.0 0 174.7 1.65 1 174.8 3.48 3 174.9 5.68 5 175.0 7.67 7 175.1 8.81 8 175.2 8.65 8 175.3 7.18 7 175.4 4.84 4 175.5 2.41 2 202.3 1.63 1 202.4 3.86 3 202.5 7.02 7 202.6 11.01 10 202.7 17.9 17 202.8 31.3 31 202.9 52.07 52 203.0 75.14 75 203.1 92.42 92 203.2 99.21 99 203.3 95.84 95 203.4 83.38 83 203.5 61.77 61 203.6 34.53 34 203.7 10.84 10 203.8 0.02 0 364.9 4.03 4 365.0 5.71 5 365.1 7.37 7 365.2 8.37 8 365.3 8.0 7 365.4 5.9 5 365.5 2.89 2 382.3 1.31 1 382.4 3.28 3 382.5 5.54 5 382.6 7.68 7 382.7 11.69 11 382.8 21.86 21 382.9 40.65 40 383.0 64.81 64 383.1 86.78 86 383.2 99.71 99 383.3 100.0 99 383.4 86.54 86 383.5 61.36 61 383.6 31.83 31 383.7 8.44 8 383.8 0.11 0 //