ACCESSION: MSBNK-RIKEN_NPDepo-NGA00030
RECORD_TITLE: Polyanthinin; 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$NAME: Polyanthinin
CH$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$SPLASH: splash10-0udi-0963000000-a6d3f0326c74b061dfa1
PK$NUM_PEAK: 150
PK$PEAK: m/z int. rel.int.
  94.5 2.39 2
  94.6 3.75 3
  94.7 5.51 5
  94.8 7.68 7
  94.9 10.36 10
  95.0 13.18 13
  95.1 14.76 14
  95.2 13.45 13
  95.3 9.27 9
  95.4 4.36 4
  108.7 3.95 3
  108.8 5.36 5
  108.9 7.29 7
  109.0 9.54 9
  109.1 11.53 11
  109.2 12.27 12
  109.3 10.86 10
  109.4 7.42 7
  109.5 3.47 3
  132.3 1.99 1
  132.4 3.39 3
  132.5 5.03 5
  132.6 6.81 6
  132.7 8.92 8
  132.8 11.51 11
  132.9 14.1 14
  133.0 15.74 15
  133.1 15.82 15
  133.2 14.37 14
  133.3 11.59 11
  133.4 7.76 7
  133.5 3.77 3
  146.5 1.68 1
  146.6 3.04 3
  146.7 7.22 7
  146.8 15.03 15
  146.9 24.96 24
  147.0 33.62 33
  147.1 37.81 37
  147.2 36.09 36
  147.3 29.07 29
  147.4 18.92 18
  147.5 8.86 8
  147.6 1.95 1
  160.7 3.84 3
  160.8 5.53 5
  160.9 8.08 8
  161.0 10.17 10
  161.1 10.6 10
  161.2 9.85 9
  161.3 8.97 8
  161.4 7.7 7
  161.5 5.35 5
  161.6 2.5 2
  162.2 2.1 2
  162.3 4.26 4
  162.4 9.27 9
  162.5 16.28 16
  162.6 24.12 24
  162.7 33.64 33
  162.8 46.47 46
  162.9 60.72 60
  163.0 70.76 70
  163.1 71.79 71
  163.2 62.4 62
  163.3 44.28 44
  163.4 22.73 22
  163.5 5.71 5
  163.6 0.33 0
  174.4 1.38 1
  174.5 4.15 4
  174.6 9.07 9
  174.7 14.96 14
  174.8 18.57 18
  174.9 18.53 18
  175.0 17.26 17
  175.1 17.79 17
  175.2 19.16 19
  175.3 17.46 17
  175.4 11.39 11
  175.5 4.35 4
  188.5 2.65 2
  188.6 4.62 4
  188.7 7.61 7
  188.8 9.99 9
  188.9 9.79 9
  189.0 7.17 7
  189.1 4.41 4
  200.6 2.84 2
  200.7 4.56 4
  200.8 6.68 6
  200.9 8.6 8
  201.0 9.34 9
  201.1 8.29 8
  201.2 5.91 5
  201.3 3.32 3
  202.2 1.12 1
  202.3 3.78 3
  202.4 7.95 7
  202.5 11.5 11
  202.6 13.51 13
  202.7 18.48 18
  202.8 33.73 33
  202.9 59.64 59
  203.0 85.54 85
  203.1 99.61 99
  203.2 100.0 99
  203.3 91.38 91
  203.4 74.84 74
  203.5 49.58 49
  203.6 21.86 21
  203.7 3.03 3
  212.7 1.58 1
  212.8 3.01 3
  212.9 5.31 5
  213.0 7.89 7
  213.1 9.4 9
  213.2 8.7 8
  213.3 6.06 6
  213.4 2.96 2
  214.6 2.57 2
  214.7 4.74 4
  214.8 7.27 7
  214.9 9.16 9
  215.0 9.8 9
  215.1 9.21 9
  215.2 7.51 7
  215.3 4.97 4
  215.4 2.43 2
  226.8 1.98 1
  226.9 3.63 3
  227.0 5.4 5
  227.1 6.05 6
  227.2 4.88 4
  227.3 2.67 2
  364.3 0.58 0
  364.4 2.53 2
  364.5 7.3 7
  364.6 12.64 12
  364.7 17.21 17
  364.8 23.61 23
  364.9 36.43 36
  365.0 55.54 55
  365.1 73.02 72
  365.2 79.37 79
  365.3 71.53 71
  365.4 53.5 53
  365.5 31.81 31
  365.6 12.79 12
  365.7 1.6 1
//