ACCESSION: MSBNK-RIKEN_NPDepo-NGA01897
RECORD_TITLE: Badrakemin acetate; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+Na]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant, Coumarins, Coumarin terpenoids, Sesquiterpenoids, Ferula terpenoids

CH$NAME: Badrakemin acetate
CH$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$SPLASH: splash10-000i-0009300000-aad036a2e150db454d7d
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  82.5 2.2 2
  82.6 3.14 3
  82.7 4.59 4
  82.8 6.0 5
  82.9 6.23 6
  83.0 4.82 4
  83.1 2.75 2
  386.2 1.01 1
  386.3 1.97 1
  386.4 6.55 6
  386.5 16.25 16
  386.6 29.39 29
  386.7 43.07 43
  386.8 55.72 55
  386.9 67.27 67
  387.0 79.05 78
  387.1 91.83 91
  387.2 99.86 99
  387.3 91.51 91
  387.4 62.93 62
  387.5 27.44 27
  387.6 4.27 4
  446.5 2.09 2
  446.6 3.94 3
  446.7 8.22 8
  446.8 15.39 15
  446.9 25.12 25
  447.0 34.9 34
  447.1 40.7 40
  447.2 39.76 39
  447.3 32.44 32
  447.4 21.5 21
  447.5 10.61 10
  447.6 3.47 3
//