ACCESSION: MSBNK-RIKEN_NPDepo-NGA02444
RECORD_TITLE: Amorphin; 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, 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$SPLASH: splash10-0229-0000490200-eb0a433c58b0586278bd
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  410.2 2.17 2
  410.3 3.79 3
  410.4 6.47 6
  410.5 10.71 10
  410.6 17.65 17
  410.7 28.2 28
  410.8 41.5 41
  410.9 54.69 54
  411.0 64.29 64
  411.1 67.1 67
  411.2 60.72 60
  411.3 45.4 45
  411.4 25.96 25
  411.5 9.61 9
  411.6 1.4 1
  542.2 1.19 1
  542.3 2.25 2
  542.4 3.74 3
  542.5 5.43 5
  542.6 7.23 7
  542.7 9.42 9
  542.8 12.35 12
  542.9 15.72 15
  543.0 18.32 18
  543.1 18.49 18
  543.2 15.34 15
  543.3 9.72 9
  543.4 4.04 4
  543.5 0.66 0
  572.0 1.23 1
  572.1 2.16 2
  572.2 3.72 3
  572.3 6.66 6
  572.4 12.04 12
  572.5 20.21 20
  572.6 30.48 30
  572.7 42.4 42
  572.8 57.0 56
  572.9 74.66 74
  573.0 91.6 91
  573.1 100.0 99
  573.2 93.32 93
  573.3 71.72 71
  573.4 42.83 42
  573.5 17.2 17
  573.6 2.81 2
  704.3 1.92 1
  704.4 3.07 3
  704.5 4.89 4
  704.6 8.09 8
  704.7 13.03 13
  704.8 18.82 18
  704.9 23.67 23
  705.0 26.3 26
  705.1 26.6 26
  705.2 24.68 24
  705.3 20.1 20
  705.4 13.06 13
  705.5 5.66 5
  705.6 0.66 0
//