ACCESSION: MSBNK-RIKEN_ReSpect-PS045409
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 609.57

PK$SPLASH: splash10-0bt9-0000009000-35039edc362cbd814d8d
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  300.0 22104.0 72
  301.0 13445.0 44
  607.0 10323.0 34
  608.0 170559.0 554
  609.0 307606.0 999
  610.0 239257.0 777
  611.0 19064.0 62
//