MassBank Record: MSBNK-RIKEN_ReSpect-PS085612
ACCESSION: MSBNK-RIKEN_ReSpect-PS085612
RECORD_TITLE: 3',4'6,7-Tetrahydroxy-6-O-glucosylaurone, Mrtm-6-Glc, Maritimein, maritimetin-6-O-glucoside; 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 EXTRASYNTHESE S.A, 0060 S.
COMMENT: PRIMe compound in-house ID S0299
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$NAME: 3',4'6,7-Tetrahydroxy-6-O-glucosylaurone
CH$NAME: Mrtm-6-Glc
CH$NAME: Maritimein
CH$NAME: maritimetin-6-O-glucoside
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Aurone CLASS3 Maritimetin glycoside
CH$FORMULA: C21H20O11
CH$EXACT_MASS: 448.38
CH$SMILES: C1=CC(=C(C=C1C=C2C(=O)C3=C(O2)C(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O)O)O
CH$IUPAC: InChI=1S/C21H20O11/c22-7-14-16(26)18(28)19(29)21(32-14)31-12-4-2-9-15(25)13(30-20(9)17(12)27)6-8-1-3-10(23)11(24)5-8/h1-6,14,16,18-19,21-24,26-29H,7H2
CH$LINK: CAS
490-54-0
CH$LINK: PUBCHEM
CID:6450184
CH$LINK: INCHIKEY
SYRURBPRFQUYQS-UHFFFAOYSA-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 60
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 447.38
PK$SPLASH: splash10-0019-0290000000-1bec2356392866eb4e4b
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
123.0 1624.0 31
132.0 1787.0 34
133.0 7982.0 153
134.0 1762.0 34
135.0 1968.0 38
149.0 2946.0 57
151.0 1906.0 37
282.0 2680.0 51
283.0 4650.0 89
284.0 18323.0 352
285.0 52058.0 999
286.0 3301.0 63
//