MassBank Record: MSBNK-RIKEN_ReSpect-PS116706
ACCESSION: MSBNK-RIKEN_ReSpect-PS116706
RECORD_TITLE: Reynoutrin, Quer-3-Xyl, Reinutrin, Quercetin-3-D-xyloside; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound Fluka, 83390.
COMMENT: PRIMe compound in-house ID V0057
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).
CH$NAME: Reynoutrin
CH$NAME: Quer-3-Xyl
CH$NAME: Reinutrin
CH$NAME: Quercetin-3-D-xyloside
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavonol CLASS3 Quercetin glycoside
CH$FORMULA: C20H18O11
CH$EXACT_MASS: 434.353
CH$SMILES: C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
CH$IUPAC: InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2
CH$LINK: CAS
549-32-6
CH$LINK: PUBCHEM
CID:5320863
CH$LINK: INCHIKEY
PZZRDJXEMZMZFD-UHFFFAOYSA-N
AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 435.41
PK$SPLASH: splash10-0uk9-9007000000-0f15fb46ea82aec15957
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
43.0 2574.0 61
45.0 3735.0 89
56.0 7629.0 182
57.0 21699.0 517
61.0 2384.0 57
72.0 5461.0 130
73.0 37630.0 896
121.0 1664.0 40
137.0 1635.0 39
153.0 2846.0 68
257.0 1491.0 36
301.0 3820.0 91
302.0 19147.0 456
303.0 41947.0 999
304.0 2116.0 50
//