ACCESSION: MSBNK-RIKEN_NPDepo-NGA00032
RECORD_TITLE: Polyanthinin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-014i-0139100000-ffd62d6d2fd7ab132065
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  162.6 1.02 1
  162.7 3.54 3
  162.8 7.88 7
  162.9 12.17 12
  163.0 14.15 14
  163.1 13.52 13
  163.2 11.54 11
  163.3 8.92 8
  163.4 5.58 5
  163.5 2.21 2
  202.3 1.7 1
  202.4 3.46 3
  202.5 5.03 5
  202.6 6.19 6
  202.7 8.44 8
  202.8 13.72 13
  202.9 21.7 21
  203.0 29.19 29
  203.1 33.22 33
  203.2 33.39 33
  203.3 30.51 30
  203.4 24.5 24
  203.5 15.62 15
  203.6 6.51 6
  203.7 0.68 0
  364.3 2.46 2
  364.4 4.36 4
  364.5 6.87 6
  364.6 9.31 9
  364.7 12.63 12
  364.8 20.82 20
  364.9 37.58 37
  365.0 61.09 61
  365.1 83.98 83
  365.2 98.64 98
  365.3 100.0 99
  365.4 85.15 85
  365.5 56.45 56
  365.6 24.67 24
  365.7 2.98 2
  424.7 2.42 2
  424.8 4.77 4
  424.9 8.48 8
  425.0 12.5 12
  425.1 15.55 15
  425.2 17.42 17
  425.3 18.41 18
  425.4 17.67 17
  425.5 13.78 13
  425.6 7.43 7
  425.7 2.0 1
//