ACCESSION: MSBNK-RIKEN_NPDepo-NGA00350
RECORD_TITLE: Tavicone; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant, Coumarins

CH$NAME: Tavicone
CH$COMPOUND_CLASS: Benzopyranoids
CH$FORMULA: C₂₃H₂₆O₄
CH$EXACT_MASS: 366.4613
CH$SMILES: CC1=CCC2C(C)(C)C(=O)CC2(C)C1COc1ccc2ccc(=O)oc2c1
CH$IUPAC: InChI=1S/C23H26O4/c1-14-5-9-19-22(2,3)20(24)12-23(19,4)17(14)13-26-16-8-6-15-7-10-21(25)27-18(15)11-16/h5-8,10-11,17,19H,9,12-13H2,1-4H3
CH$LINK: CAS 27273-09-2
CH$LINK: INCHIKEY BUPDBEMKWPDILI-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:3694933

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$SPLASH: splash10-014i-0509000000-cc49255b7dac4f6fdc97
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  162.4 1.88 1
  162.5 2.94 2
  162.6 5.12 5
  162.7 9.65 9
  162.8 16.6 16
  162.9 23.76 23
  163.0 27.99 27
  163.1 27.97 27
  163.2 24.78 24
  163.3 19.58 19
  163.4 12.73 12
  163.5 5.53 5
  163.6 0.53 0
  186.5 2.41 2
  186.6 3.29 3
  186.7 5.41 5
  186.8 9.79 9
  186.9 16.18 16
  187.0 22.75 22
  187.1 27.41 27
  187.2 29.09 29
  187.3 27.49 27
  187.4 22.59 22
  187.5 15.18 15
  187.6 7.51 7
  187.7 2.18 2
  366.2 0.61 0
  366.3 1.76 1
  366.4 3.92 3
  366.5 6.92 6
  366.6 10.72 10
  366.7 16.87 16
  366.8 28.4 28
  366.9 46.88 46
  367.0 69.47 69
  367.1 89.43 89
  367.2 100.0 99
  367.3 97.21 97
  367.4 80.45 80
  367.5 53.4 53
  367.6 24.8 24
  367.7 4.63 4
//