ACCESSION: MSBNK-RIKEN_NPDepo-NGA00031
RECORD_TITLE: Polyanthinin; 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$NAME: Polyanthinin
CH$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$SPLASH: splash10-014i-0369000000-aa2b5acfce08e43c993d
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  132.7 1.4 1
  132.8 3.67 3
  132.9 6.75 6
  133.0 9.2 9
  133.1 9.51 9
  133.2 7.44 7
  133.3 4.3 4
  133.4 1.65 1
  146.7 1.97 1
  146.8 4.32 4
  146.9 7.58 7
  147.0 9.88 9
  147.1 9.49 9
  147.2 6.66 6
  147.3 3.38 3
  162.5 2.15 2
  162.6 4.12 4
  162.7 8.69 8
  162.8 15.56 15
  162.9 22.08 22
  163.0 25.29 25
  163.1 24.41 24
  163.2 20.5 20
  163.3 14.68 14
  163.4 8.1 8
  163.5 2.67 2
  174.7 2.25 2
  174.8 3.61 3
  174.9 5.16 5
  175.0 6.37 6
  175.1 6.67 6
  175.2 5.83 5
  175.3 4.16 4
  175.4 2.29 2
  202.4 1.89 1
  202.5 3.07 3
  202.6 5.56 5
  202.7 11.86 11
  202.8 23.95 23
  202.9 39.59 39
  203.0 53.03 52
  203.1 59.92 59
  203.2 60.09 60
  203.3 55.0 54
  203.4 44.67 44
  203.5 29.61 29
  203.6 13.87 13
  203.7 3.22 3
  214.6 2.14 2
  214.7 3.97 3
  214.8 5.93 5
  214.9 7.04 7
  215.0 6.68 6
  215.1 5.05 5
  215.2 3.05 3
  308.9 2.43 2
  309.0 3.65 3
  309.1 5.52 5
  309.2 7.55 7
  309.3 8.32 8
  309.4 6.81 6
  309.5 3.77 3
  364.2 1.32 1
  364.3 3.01 3
  364.4 5.42 5
  364.5 7.81 7
  364.6 9.84 9
  364.7 13.69 13
  364.8 24.11 24
  364.9 43.76 43
  365.0 68.49 68
  365.1 89.48 89
  365.2 100.0 99
  365.3 97.31 97
  365.4 80.22 80
  365.5 51.23 51
  365.6 20.51 20
  365.7 0.74 0
//