MassBank Record: MSBNK-RIKEN_NPDepo-NGA02923
ACCESSION: MSBNK-RIKEN_NPDepo-NGA02923
RECORD_TITLE: osajin; 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$NAME: osajin
CH$COMPOUND_CLASS: Flavonoids
CH$FORMULA: C25H24O5
CH$EXACT_MASS: 404.467
CH$SMILES: CC(C)=CCc1c2c(c3occ(-c4ccc(O)cc4)c(=O)c3c1O)C=CC(C)(C)O2
CH$IUPAC: InChI=1S/C25H24O5/c1-14(2)5-10-17-21(27)20-22(28)19(15-6-8-16(26)9-7-15)13-29-24(20)18-11-12-25(3,4)30-23(17)18/h5-9,11-13,26-27H,10H2,1-4H3
CH$LINK: CAS
482-53-1
CH$LINK: CHEMSPIDER
85874
CH$LINK: INCHIKEY
DCTLJGWMHPGCOS-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID10964028
CH$LINK: PUBCHEM
CID:95168
AC$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$SPLASH: splash10-0002-0009200000-3f53b467b9c48d407d13
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
348.2 0.73 0
348.3 2.34 2
348.4 5.36 5
348.5 10.39 10
348.6 19.02 19
348.7 33.15 33
348.8 52.64 52
348.9 73.76 73
349.0 90.94 90
349.1 100.0 99
349.2 98.86 98
349.3 86.11 86
349.4 62.23 62
349.5 33.26 33
349.6 9.49 9
349.7 0.0 0
404.4 1.31 1
404.5 2.38 2
404.6 4.14 4
404.7 7.31 7
404.8 12.52 12
404.9 19.26 19
405.0 25.7 25
405.1 30.01 29
405.2 31.21 31
405.3 28.7 28
405.4 22.18 22
405.5 12.96 12
405.6 4.42 4
//