ACCESSION: MSBNK-RIKEN_NPDepo-NGA00352
RECORD_TITLE: Tavicone; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-03di-0900000000-76a117e3962ade0f1d7b
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
  118.6 1.61 1
  118.7 3.17 3
  118.8 5.43 5
  118.9 7.39 7
  119.0 8.23 8
  119.1 8.23 8
  119.2 7.91 7
  119.3 6.9 6
  119.4 4.68 4
  119.5 1.94 1
  120.5 1.69 1
  120.6 2.68 2
  120.7 5.21 5
  120.8 9.79 9
  120.9 15.1 15
  121.0 18.47 18
  121.1 18.43 18
  121.2 16.03 16
  121.3 13.11 13
  121.4 10.01 9
  121.5 6.27 6
  121.6 2.52 2
  132.7 2.53 2
  132.8 3.78 3
  132.9 5.37 5
  133.0 7.14 7
  133.1 8.66 8
  133.2 9.2 9
  133.3 8.06 8
  133.4 5.33 5
  133.5 2.27 2
  144.5 2.66 2
  144.6 4.53 4
  144.7 7.86 7
  144.8 12.87 12
  144.9 18.07 18
  145.0 20.99 20
  145.1 20.71 20
  145.2 18.55 18
  145.3 15.69 15
  145.4 11.77 11
  145.5 6.74 6
  145.6 2.19 2
  146.6 1.48 1
  146.7 3.44 3
  146.8 6.74 6
  146.9 10.33 10
  147.0 12.59 12
  147.1 12.6 12
  147.2 10.69 10
  147.3 7.75 7
  147.4 4.62 4
  147.5 1.99 1
  158.7 1.38 1
  158.8 3.05 3
  158.9 5.53 5
  159.0 7.46 7
  159.1 7.59 7
  159.2 6.14 6
  159.3 4.38 4
  159.4 2.89 2
  162.1 1.62 1
  162.2 2.73 2
  162.3 4.12 4
  162.4 6.91 6
  162.5 12.93 12
  162.6 23.85 23
  162.7 40.32 40
  162.8 60.93 60
  162.9 81.11 81
  163.0 95.15 95
  163.1 100.0 99
  163.2 95.24 95
  163.3 79.94 79
  163.4 54.44 54
  163.5 25.6 25
  163.6 4.56 4
  172.9 1.8 1
  173.0 3.5 3
  173.1 4.85 4
  173.2 4.94 4
  173.3 3.71 3
  186.5 1.1 1
  186.6 2.12 2
  186.7 4.68 4
  186.8 9.21 9
  186.9 14.61 14
  187.0 18.66 18
  187.1 20.11 20
  187.2 19.53 19
  187.3 17.7 17
  187.4 14.36 14
  187.5 9.46 9
  187.6 4.5 4
//