ACCESSION: MSBNK-RIKEN_ReSpect-PS045402
RECORD_TITLE: Rutin; 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 Nacalai-T, 30319-62.
COMMENT: PRIMe compound in-house ID T0001
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$NAME: Osyritrin
CH$NAME: Tanrutin
CH$NAME: Eldrin
CH$NAME: Ilixathin
CH$NAME: Osyritin
CH$NAME: Sophorin
CH$NAME: Melin
CH$NAME: Rutinic acid
CH$NAME: Globularicitrin
CH$NAME: Quer-3-Glc-6pp-Rha
CH$NAME: Paliuroside
CH$NAME: Globulariacitrin
CH$NAME: Bioflavonoid
CH$NAME: Rutabion
CH$NAME: Birutan
CH$NAME: 3,3',4',5,7-Pentahydroxyflavone-3-rhamnoglucoside
CH$NAME: 3,3',4',5,7-pentahydroxyflavone-3-rutinoside
CH$NAME: Violaquercitrin
CH$NAME: Myrticolorin
CH$NAME: quercetin-3-O-rutinoside
CH$NAME: Rutin
CH$NAME: Quercetin, 3-(6-O-alpha-L-rhamnopyranosyl-beta-D-glucopyranoside
CH$NAME: rutoside
CH$NAME: Myrticalorin
CH$NAME: Oxyritin
CH$NAME: Phytomelin
CH$NAME: Vitamin P
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavonol CLASS3 Quercetin glycoside
CH$FORMULA: C₂₇H₃₀O₁₆
CH$EXACT_MASS: 610.521
CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O
CH$IUPAC: InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
CH$LINK: CAS 153-18-4
CH$LINK: KEGG C05625
CH$LINK: PUBCHEM CID:5280805
CH$LINK: INCHIKEY IKGXIBQEEMLURG-NVPNHPEKSA-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 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 611.49

PK$SPLASH: splash10-0wmi-0109604000-8e30739a08a9acabad7c
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  85.0 2835.0 31
  129.0 4101.0 45
  146.0 4197.0 46
  147.0 15438.0 168
  302.0 25201.0 273
  303.0 92056.0 999
  304.0 9040.0 98
  464.0 21889.0 238
  465.0 53302.0 578
  466.0 12049.0 131
  610.0 10339.0 112
  611.0 32035.0 348
  612.0 14073.0 153
  613.0 5245.0 57
//