MassBank Record: NGA01898

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Badrakemin acetate; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+Na]+

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

ACCESSION: NGA01898
RECORD_TITLE: Badrakemin acetate; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+Na]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Plant, Coumarins, Coumarin terpenoids, Sesquiterpenoids, Ferula terpenoids

CH$NAME: Badrakemin acetate
CH$COMPOUND_CLASS: Benzopyranoids
CH$FORMULA: C26H32O5
CH$EXACT_MASS: 424.5419
CH$SMILES: C=C1CC[C@@H]2C(C)(C)[C@@H](OC(C)=O)CC[C@@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1
CH$IUPAC: InChI=1S/C26H32O5/c1-16-6-10-22-25(3,4)23(30-17(2)27)12-13-26(22,5)20(16)15-29-19-9-7-18-8-11-24(28)31-21(18)14-19/h7-9,11,14,20,22-23H,1,6,10,12-13,15H2,2-5H3/t20-,22-,23+,26+/m1/s1
CH$LINK: INCHIKEY MNGYOFNIAOWXIT-XQJVOIGCSA-N
CH$LINK: PUBCHEM CID:1771505

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+Na]+

PK$SPLASH: splash10-0002-0003900000-ef3d877abaf6186d7177
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  386.3 1.27 1
  386.4 2.58 2
  386.5 4.19 4
  386.6 6.61 6
  386.7 10.69 10
  386.8 16.12 16
  386.9 21.24 21
  387.0 25.25 25
  387.1 29.64 29
  387.2 35.08 35
  387.3 37.73 37
  387.4 32.18 32
  387.5 18.96 18
  387.6 5.56 5
  387.7 0.0 0
  446.2 0.71 0
  446.3 3.24 3
  446.4 8.02 8
  446.5 13.2 13
  446.6 17.17 17
  446.7 22.34 22
  446.8 34.53 34
  446.9 55.96 55
  447.0 80.19 80
  447.1 96.73 96
  447.2 100.0 99
  447.3 90.98 90
  447.4 72.13 72
  447.5 46.2 46
  447.6 19.87 19
  447.7 3.03 3
//