ACCESSION: MSBNK-RIKEN_NPDepo-NGA02442
RECORD_TITLE: Amorphin; 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, 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$SPLASH: splash10-03di-0000910000-2ca24f4b8bfcc6ae7970
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  410.1 1.52 1
  410.2 3.05 3
  410.3 5.91 5
  410.4 10.66 10
  410.5 18.25 18
  410.6 30.0 29
  410.7 46.66 46
  410.8 66.88 66
  410.9 86.52 86
  411.0 99.39 99
  411.1 100.0 99
  411.2 86.79 86
  411.3 63.29 63
  411.4 36.6 36
  411.5 14.33 14
  411.6 1.81 1
  572.5 2.26 2
  572.6 3.46 3
  572.7 5.17 5
  572.8 7.39 7
  572.9 9.91 9
  573.0 12.16 12
  573.1 13.17 13
  573.2 12.0 11
  573.3 8.63 8
  573.4 4.4 4
  573.5 1.19 1
//