MassBank Record: NGA00213

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O-(3-Hydroxy-7-drimen-11-yl)umbelliferone; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: NGA00213
RECORD_TITLE: O-(3-Hydroxy-7-drimen-11-yl)umbelliferone; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, 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$LINK: INCHIKEY MCTDXPDDZLFJHR-LOCCHRAXSA-N
CH$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$SPLASH: splash10-001i-0129000000-1f9e80bcd5e066f1c742
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  162.5 1.75 1
  162.6 3.63 3
  162.7 6.5 6
  162.8 9.8 9
  162.9 12.55 12
  163.0 14.04 14
  163.1 14.16 14
  163.2 12.92 12
  163.3 10.22 10
  163.4 6.38 6
  163.5 2.6 2
  202.6 3.13 3
  202.7 4.67 4
  202.8 8.18 8
  202.9 13.71 13
  203.0 19.59 19
  203.1 23.84 23
  203.2 25.66 25
  203.3 25.09 25
  203.4 21.82 21
  203.5 15.68 15
  203.6 8.13 8
  203.7 2.05 2
  382.3 1.03 1
  382.4 2.83 2
  382.5 5.8 5
  382.6 9.54 9
  382.7 15.29 15
  382.8 26.78 26
  382.9 46.51 46
  383.0 70.77 70
  383.1 90.81 90
  383.2 100.0 99
  383.3 97.81 97
  383.4 85.94 85
  383.5 65.01 64
  383.6 38.06 38
  383.7 13.48 13
  383.8 0.37 0
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