MassBank Record: MSBNK-RIKEN_NPDepo-CB000308
ACCESSION: MSBNK-RIKEN_NPDepo-CB000308
RECORD_TITLE: osajin; LC-ESI-QQQ; MS; [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: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0002-0009500000-afee095e7bf8732c4f1c
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
120.8000 57870.8008 22
212.9000 72105.1563 28
213.1000 71871.8047 27
213.2000 115274.8984 45
330.5000 94740.1016 37
330.6000 116675.0000 46
330.7000 108157.7344 42
330.8000 71988.4844 28
330.9000 162294.9063 64
331.0000 156227.8281 61
331.1000 79572.3516 31
331.2000 100223.8125 39
331.6000 68371.5469 26
348.2000 109324.4766 43
348.3000 622111.0625 249
348.4000 1036657.2500 416
348.5000 2000509.5000 805
348.6000 2219391.5000 893
348.7000 2245293.7500 903
348.8000 2363135.5000 951
348.9000 2394871.0000 963
349.0000 2481910.5000 999
349.1000 2044728.8750 822
349.2000 1861433.0000 749
349.3000 1984525.2500 798
349.4000 1318544.0000 530
349.5000 660263.7500 265
349.6000 727702.0625 292
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350.4000 259718.5313 103
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350.6000 106524.2734 41
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406.8000 92173.2578 36
406.9000 77005.4922 30
407.2000 79572.3516 31
407.3000 121692.0313 48
//