MassBank Record: MSBNK-RIKEN_ReSpect-PT208423
ACCESSION: MSBNK-RIKEN_ReSpect-PT208423
RECORD_TITLE: Datc-3-Glc-6pp-Rha, 5,7-dihydroxy-2-(2-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one, Datiscin, datiscetin-3-O-rutinoside; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.
CH$NAME: Datc-3-Glc-6pp-Rha
CH$NAME: 5,7-dihydroxy-2-(2-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
CH$NAME: Datiscin
CH$NAME: datiscetin-3-O-rutinoside
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavonol CLASS3 Datiscetin glycoside
CH$FORMULA: C27H30O15
CH$EXACT_MASS: 594.522
CH$SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=CC=C5O)O)O)O)O)O)O
CH$IUPAC: InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-10(28)7-14(16)40-24(25)11-4-2-3-5-12(11)29/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3
CH$LINK: CAS
16310-92-2
CH$LINK: INCHIKEY
BJJCTXDEJUWVIC-UHFFFAOYSA-N
AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 593.15066
PK$SPLASH: splash10-000i-0190000000-5e5090896a15da066b80
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
125.0252 1188.0 89
133.0304 171.1 13
143.0493 167.4 13
151.0045 956.3 72
163.0047 171.7 13
171.0457 184.2 14
213.0569 771.0 58
255.0315 389.8 29
256.0393 158.3 12
257.0467 253.4 19
267.0319 887.8 67
284.0343 3513.0 264
285.0414 13280.0 999
285.313 212.5 16
285.4634 474.5 36
286.0465 169.5 13
327.0538 159.7 12
593.1506 268.4 20
//
system version 2.2.6-SNAPSHOT