ACCESSION: MSBNK-RIKEN_NPDepo-NGA02441
RECORD_TITLE: Amorphin; 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, Pyrans

CH$NAME: Amorphin
CH$COMPOUND_CLASS: Flavonoids
CH$FORMULA: C₃₄H₄₀O₁₆
CH$EXACT_MASS: 704.6883
CH$SMILES: C=C(CO[C@@H]1O[C@@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2C3=O)O1
CH$IUPAC: InChI=1S/C34H40O16/c1-13(9-45-34-31(41)29(39)28(38)24(50-34)12-47-33-30(40)27(37)17(35)10-46-33)19-7-16-18(48-19)5-4-14-26(36)25-15-6-21(42-2)22(43-3)8-20(15)44-11-23(25)49-32(14)16/h4-6,8,17,19,23-25,27-31,33-35,37-41H,1,7,9-12H2,2-3H3/t17-,19-,23?,24-,25?,27-,28+,29-,30+,31+,33-,34+/m0/s1
CH$LINK: CAS 4207-90-3
CH$LINK: CHEMSPIDER 109463
CH$LINK: INCHIKEY CMQOKNQYLSMKJC-ZIYIFGDVSA-N
CH$LINK: PUBCHEM CID:23010499

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$SPLASH: splash10-03di-0000900000-df6afdf446693ad8e44d
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  410.1 1.48 1
  410.2 2.76 2
  410.3 5.2 5
  410.4 9.35 9
  410.5 16.19 16
  410.6 27.14 27
  410.7 43.32 43
  410.8 63.73 63
  410.9 84.04 83
  411.0 97.8 97
  411.1 100.0 99
  411.2 89.14 89
  411.3 67.28 67
  411.4 40.11 40
  411.5 16.0 15
  411.6 2.62 2
//