ACCESSION: MSBNK-RIKEN_NPDepo-NGA00029
RECORD_TITLE: Polyanthinin; 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$NAME: Polyanthinin
CH$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-/m0/s1
CH$LINK: CAS 11050-60-5
CH$LINK: INCHIKEY MNGYOFNIAOWXIT-VBZBYZBJSA-N
CH$LINK: PUBCHEM CID:7002233

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$SPLASH: splash10-03di-0910000000-9055cd64c309da51794d
PK$NUM_PEAK: 171
PK$PEAK: m/z int. rel.int.
  80.6 2.57 2
  80.7 4.72 4
  80.8 6.95 6
  80.9 8.3 8
  81.0 8.44 8
  81.1 8.02 8
  81.2 7.63 7
  81.3 6.76 6
  81.4 4.91 4
  81.5 2.47 2
  94.2 1.47 1
  94.3 3.02 3
  94.4 4.33 4
  94.5 4.6 4
  94.6 4.02 4
  94.7 3.68 3
  94.8 4.72 4
  94.9 8.0 7
  95.0 13.36 13
  95.1 18.42 18
  95.2 19.42 19
  95.3 14.89 14
  95.4 7.66 7
  95.5 2.13 2
  104.5 1.2 1
  104.6 3.0 2
  104.7 6.43 6
  104.8 10.45 10
  104.9 12.77 12
  105.0 11.96 11
  105.1 8.84 8
  105.2 5.51 5
  105.3 3.21 3
  106.5 1.51 1
  106.6 3.27 3
  106.7 5.52 5
  106.8 7.3 7
  106.9 8.01 8
  107.0 7.75 7
  107.1 6.93 6
  107.2 5.95 5
  107.3 4.91 4
  107.4 3.71 3
  108.6 2.31 2
  108.7 4.3 4
  108.8 7.08 7
  108.9 10.32 10
  109.0 13.18 13
  109.1 14.28 14
  109.2 12.56 12
  109.3 8.46 8
  109.4 3.92 3
  118.5 2.1 2
  118.6 4.23 4
  118.7 7.55 7
  118.8 10.88 10
  118.9 12.83 12
  119.0 12.93 12
  119.1 11.77 11
  119.2 10.0 9
  119.3 7.65 7
  119.4 4.69 4
  119.5 1.86 1
  120.7 2.25 2
  120.8 3.5 3
  120.9 4.54 4
  121.0 5.43 5
  121.1 6.33 6
  121.2 6.78 6
  121.3 5.94 5
  121.4 3.87 3
  122.6 2.43 2
  122.7 3.79 3
  122.8 5.69 5
  122.9 7.88 7
  123.0 9.23 9
  123.1 8.62 8
  123.2 6.29 6
  123.3 3.65 3
  132.5 2.41 2
  132.6 5.1 5
  132.7 9.18 9
  132.8 12.38 12
  132.9 14.05 14
  133.0 15.9 15
  133.1 18.54 18
  133.2 19.48 19
  133.3 16.27 16
  133.4 9.94 9
  133.5 3.91 3
  136.7 2.86 2
  136.8 4.46 4
  136.9 5.99 5
  137.0 7.18 7
  137.1 7.59 7
  137.2 6.57 6
  137.3 4.22 4
  146.5 2.21 2
  146.6 4.63 4
  146.7 11.02 11
  146.8 19.94 19
  146.9 28.8 28
  147.0 36.45 36
  147.1 42.24 42
  147.2 43.81 43
  147.3 38.43 38
  147.4 26.76 26
  147.5 13.43 13
  147.6 4.12 4
  160.6 2.48 2
  160.7 3.68 3
  160.8 6.06 6
  160.9 9.98 9
  161.0 14.06 14
  161.1 15.77 15
  161.2 13.85 13
  161.3 9.53 9
  161.4 5.18 5
  161.5 2.18 2
  162.0 1.02 1
  162.1 2.28 2
  162.2 4.14 4
  162.3 6.05 6
  162.4 7.58 7
  162.5 10.68 10
  162.6 19.85 19
  162.7 37.71 37
  162.8 60.96 60
  162.9 82.64 82
  163.0 96.91 96
  163.1 100.0 99
  163.2 89.02 88
  163.3 64.52 64
  163.4 34.16 34
  163.5 9.61 9
  163.6 0.02 0
  174.5 3.78 3
  174.6 5.09 5
  174.7 8.43 8
  174.8 13.74 13
  174.9 19.02 19
  175.0 22.34 22
  175.1 23.23 23
  175.2 21.7 21
  175.3 17.5 17
  175.4 11.21 11
  175.5 5.14 5
  175.6 1.27 1
  202.5 1.24 1
  202.6 2.64 2
  202.7 6.52 6
  202.8 13.87 13
  202.9 23.02 22
  203.0 30.82 30
  203.1 35.69 35
  203.2 37.54 37
  203.3 35.65 35
  203.4 28.96 28
  203.5 18.7 18
  203.6 8.59 8
  203.7 2.0 1
  214.5 1.0 0
  214.6 2.39 2
  214.7 4.41 4
  214.8 6.03 6
  214.9 6.28 6
  215.0 5.57 5
  215.1 5.18 5
  215.2 5.31 5
  215.3 4.78 4
  215.4 3.03 3
//