MassBank Record: NGA01900

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Badrakemin acetate; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+Na]+

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

ACCESSION: NGA01900
RECORD_TITLE: Badrakemin acetate; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-0002-0000900000-d97bd88953b94b2f3dc9
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  446.3 1.47 1
  446.4 2.72 2
  446.5 5.44 5
  446.6 10.86 10
  446.7 20.29 20
  446.8 34.82 34
  446.9 53.97 53
  447.0 74.47 74
  447.1 91.22 91
  447.2 100.0 99
  447.3 98.17 98
  447.4 84.13 84
  447.5 59.23 59
  447.6 30.54 30
  447.7 8.12 8
  447.8 0.0 0
//