ACCESSION: MSBNK-RIKEN_NPDepo-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 T, Okano A, CSRS, RIKEN
LICENSE: CC BY
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$LINK: INCHIKEY MCTDXPDDZLFJHR-LOCCHRAXSA-N
CH$LINK: PUBCHEM CID:11898466

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
//