ACCESSION: MSBNK-RIKEN_NPDepo-NGA02443
RECORD_TITLE: Amorphin; 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, 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$SPLASH: splash10-03di-0000960000-e3f51f622a40b67e13b9
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  410.2 1.92 1
  410.3 3.93 3
  410.4 7.82 7
  410.5 14.97 14
  410.6 26.84 26
  410.7 43.41 43
  410.8 62.68 62
  410.9 81.43 81
  411.0 95.57 95
  411.1 100.0 99
  411.2 90.43 90
  411.3 67.34 67
  411.4 38.0 37
  411.5 13.05 13
  411.6 0.73 0
  542.4 1.8 1
  542.5 2.97 2
  542.6 4.81 4
  542.7 7.19 7
  542.8 9.58 9
  542.9 11.38 11
  543.0 12.29 12
  543.1 12.16 12
  543.2 10.55 10
  543.3 7.27 7
  543.4 3.3 3
  572.2 2.28 2
  572.3 4.04 4
  572.4 7.06 7
  572.5 11.9 11
  572.6 18.94 18
  572.7 28.0 27
  572.8 38.46 38
  572.9 49.03 48
  573.0 57.35 57
  573.1 60.48 60
  573.2 56.14 56
  573.3 44.12 44
  573.4 27.33 27
  573.5 11.29 11
  573.6 1.25 1
//