ACCESSION: MSBNK-RIKEN_NPDepo-NGA00351
RECORD_TITLE: Tavicone; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-03dr-0902000000-796f4ed45bf5dbbb920c
PK$NUM_PEAK: 104
PK$PEAK: m/z int. rel.int.
  120.6 1.98 1
  120.7 3.82 3
  120.8 5.74 5
  120.9 6.95 6
  121.0 7.4 7
  121.1 7.55 7
  121.2 7.47 7
  121.3 6.62 6
  121.4 4.69 4
  121.5 2.28 2
  132.6 1.05 1
  132.7 2.5 2
  132.8 4.62 4
  132.9 6.54 6
  133.0 7.27 7
  133.1 6.79 6
  133.2 5.96 5
  133.3 5.26 5
  133.4 4.23 4
  133.5 2.56 2
  144.5 1.28 1
  144.6 2.61 2
  144.7 4.93 4
  144.8 7.84 7
  144.9 10.67 10
  145.0 13.12 13
  145.1 15.23 15
  145.2 16.53 16
  145.3 15.86 15
  145.4 12.43 12
  145.5 7.16 7
  145.6 2.44 2
  146.6 2.28 2
  146.7 3.95 3
  146.8 6.99 6
  146.9 10.8 10
  147.0 13.77 13
  147.1 14.83 14
  147.2 14.19 14
  147.3 12.21 12
  147.4 8.75 8
  147.5 4.38 4
  158.7 1.25 1
  158.8 2.86 2
  158.9 4.61 4
  159.0 5.66 5
  159.1 5.75 5
  159.2 5.26 5
  159.3 4.41 4
  159.4 3.04 3
  162.1 0.9 0
  162.2 2.49 2
  162.3 4.76 4
  162.4 7.24 7
  162.5 10.75 10
  162.6 18.5 18
  162.7 34.7 34
  162.8 59.15 59
  162.9 83.76 83
  163.0 98.35 98
  163.1 100.0 99
  163.2 92.72 92
  163.3 78.46 78
  163.4 55.84 55
  163.5 28.38 28
  163.6 6.44 6
  163.7 0.0 0
  174.6 1.24 1
  174.7 2.79 2
  174.8 4.7 4
  174.9 6.26 6
  175.0 7.01 7
  175.1 6.77 6
  175.2 5.51 5
  175.3 3.51 3
  186.3 1.38 1
  186.4 3.27 3
  186.5 5.75 5
  186.6 9.06 9
  186.7 15.82 15
  186.8 28.65 28
  186.9 45.97 45
  187.0 61.35 61
  187.1 69.14 69
  187.2 69.08 69
  187.3 63.65 63
  187.4 53.03 52
  187.5 36.56 36
  187.6 17.99 17
  187.7 4.6 4
  366.4 2.49 2
  366.5 4.08 4
  366.6 6.01 6
  366.7 9.71 9
  366.8 17.53 17
  366.9 29.9 29
  367.0 43.62 43
  367.1 53.92 53
  367.2 57.92 57
  367.3 55.14 55
  367.4 45.62 45
  367.5 30.42 30
  367.6 13.81 13
  367.7 1.9 1
//