MassBank Record: MSBNK-RIKEN_NPDepo-CB000246
ACCESSION: MSBNK-RIKEN_NPDepo-CB000246
RECORD_TITLE: Peuarenin; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant, Coumarins
CH$NAME: Peuarenin
CH$COMPOUND_CLASS: Benzopyranoids
CH$FORMULA: C24H26O9
CH$EXACT_MASS: 458.4694
CH$SMILES: CC1OC1(C)C(=O)OC1c2cc3ccc(=O)oc3cc2OC(C)(C)C1OC(=O)C1(C)OC1C
CH$IUPAC: InChI=1S/C24H26O9/c1-11-23(5,31-11)20(26)29-18-14-9-13-7-8-17(25)28-15(13)10-16(14)33-22(3,4)19(18)30-21(27)24(6)12(2)32-24/h7-12,18-19H,1-6H3
CH$LINK: CAS
37975-61-4
CH$LINK: CHEMSPIDER
10254748
CH$LINK: INCHIKEY
XVGNCXGTKQLGAI-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:3766646
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: splash10-0a4i-0001900000-4d890546fe3c839d1488
PK$NUM_PEAK: 131
PK$PEAK: m/z int. rel.int.
226.4000 144239.4531 22
226.5000 162469.9688 25
226.6000 188721.8125 30
226.7000 239621.2656 38
226.8000 188138.4375 30
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227.3000 245600.9063 39
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//
system version 2.2.8-SNAPSHOT