ACCESSION: MSBNK-RIKEN-PR306366
RECORD_TITLE: Acacetin-7-O-neohesperidoside; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA
CH$NAME: Fortunellin
CH$NAME: Acacetin-7-O-neohesperidoside
CH$NAME: 5-hydroxy-2-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyl-oxan-2-yl)oxymethyl]oxan-2-yl]oxy-chromen-4-one
CH$NAME: 7-[[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-5-hydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one
CH$NAME: Acac-7-Glc-2pp-Man
CH$COMPOUND_CLASS: Flavonoid-7-O-glycosides
CH$FORMULA: C28H32O14
CH$EXACT_MASS: 592.17921
CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)CO)O)O)O)O)O
CH$IUPAC: InChI=1S/C28H32O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-30,32-36H,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
CH$LINK: CAS
20633-93-6
CH$LINK: CHEMSPIDER
16498777
CH$LINK: INCHIKEY
MLWDGPFGTFOLRJ-CUVHLRMHSA-N
CH$LINK: KNAPSACK
C00004206
CH$LINK: PUBCHEM
CID:5317385
AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.268017
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid
MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$FOCUSED_ION: PRECURSOR_M/Z 637.17740855183
PK$SPLASH: splash10-001l-0090050000-1d65cfda1acf36fef6f6
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
79.45294 6.0 6
101.02327 7.0 7
103.04105 8.0 8
111.47506 9.0 9
112.01848 7.0 7
115.24328 5.0 5
131.03801 14.0 14
164.06201 8.0 8
183.14984 6.0 6
193.10941 7.0 7
248.0392 6.0 6
267.0766 7.0 7
268.03128 37.0 37
268.04419 13.0 13
269.0444 14.0 14
270.03134 7.0 7
283.05884 1000.0 999
284.06091 143.0 143
285.05585 26.0 26
285.07382 16.0 16
286.0676 6.0 6
296.07913 7.0 7
297.08109 12.0 12
309.06494 6.0 6
325.05695 7.0 7
325.07864 6.0 6
326.07486 7.0 7
352.09018 8.0 8
369.45477 6.0 6
375.36237 8.0 8
405.71548 6.0 6
407.60745 7.0 7
429.12106 8.0 8
446.12521 7.0 7
471.13483 8.0 8
591.1712 567.0 566
591.21448 6.0 6
592.17786 148.0 148
593.17029 16.0 16
593.18414 35.0 35
637.15308 22.0 22
637.17981 44.0 44
//
