ACCESSION: MSBNK-RIKEN_NPDepo-NGA00216
RECORD_TITLE: O-(3-Hydroxy-7-drimen-11-yl)umbelliferone; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-03di-0900000000-ee3ad543af58d93c3cff
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
  104.6 1.77 1
  104.7 3.05 3
  104.8 5.06 5
  104.9 6.79 6
  105.0 7.3 7
  105.1 6.74 6
  105.2 5.89 5
  105.3 4.88 4
  105.4 3.37 3
  106.7 2.27 2
  106.8 3.44 3
  106.9 4.51 4
  107.0 5.22 5
  107.1 5.53 5
  107.2 5.34 5
  107.3 4.4 4
  107.4 2.77 2
  118.5 1.67 1
  118.6 3.09 3
  118.7 5.63 5
  118.8 9.02 9
  118.9 11.96 11
  119.0 13.43 13
  119.1 13.83 13
  119.2 13.93 13
  119.3 13.1 13
  119.4 10.04 10
  119.5 5.31 5
  119.6 1.25 1
  132.5 0.66 0
  132.6 2.01 2
  132.7 4.86 4
  132.8 8.91 8
  132.9 12.69 12
  133.0 14.57 14
  133.1 14.05 14
  133.2 11.88 11
  133.3 8.84 8
  133.4 5.41 5
  133.5 2.23 2
  146.4 1.98 1
  146.5 3.16 3
  146.6 4.41 4
  146.7 6.49 6
  146.8 10.53 10
  146.9 16.29 16
  147.0 21.54 21
  147.1 23.99 23
  147.2 23.15 23
  147.3 19.74 19
  147.4 14.38 14
  147.5 8.03 8
  147.6 2.6 2
  160.6 1.58 1
  160.7 2.92 2
  160.8 5.37 5
  160.9 8.49 8
  161.0 11.04 11
  161.1 12.17 12
  161.2 12.23 12
  161.3 11.74 11
  161.4 10.12 10
  161.5 6.84 6
  161.6 2.93 2
  162.1 0.87 0
  162.2 2.16 2
  162.3 4.98 4
  162.4 8.86 8
  162.5 14.3 14
  162.6 24.7 24
  162.7 43.24 43
  162.8 67.04 66
  162.9 87.69 87
  163.0 98.8 98
  163.1 100.0 99
  163.2 92.41 92
  163.3 74.89 74
  163.4 48.5 48
  163.5 21.15 21
  163.6 3.06 3
  202.7 2.5 2
  202.8 4.05 4
  202.9 6.45 6
  203.0 8.86 8
  203.1 10.4 10
  203.2 10.91 10
  203.3 10.61 10
  203.4 9.22 9
  203.5 6.42 6
  203.6 2.92 2
//