MassBank Record: MSBNK-RIKEN-PR308143
ACCESSION: MSBNK-RIKEN-PR308143
RECORD_TITLE: Dihydrokaempferol; 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$NAME: Dihydrokaempferol
CH$COMPOUND_CLASS: Flavanonols
CH$FORMULA: C15H12O6
CH$EXACT_MASS: 288.255
CH$SMILES: OC1C(OC2=CC(O)=CC(O)=C2C1=O)C1=CC=C(O)C=C1
CH$IUPAC: InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H
CH$LINK: INCHIKEY
PADQINQHPQKXNL-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.796183
AC$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-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 287.05611164783
PK$SPLASH: splash10-05q9-3900000000-d9df8fd08d34a8c9a41e
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
57.03192 126.0 126
65.00212 699.0 698
77.04134 126.0 126
83.01353 580.0 579
84.0135 308.0 308
96.02439 140.0 140
103.0541 126.0 126
105.03046 657.0 656
107.04849 161.0 161
108.05125 189.0 189
113.10682 126.0 126
115.05394 126.0 126
117.03279 175.0 175
121.02619 140.0 140
124.01762 140.0 140
125.02277 1000.0 999
131.05107 343.0 343
132.01831 168.0 168
133.02377 168.0 168
133.03168 161.0 161
134.03114 147.0 147
134.03993 126.0 126
135.04558 196.0 196
149.05191 133.0 133
150.99875 133.0 133
158.03606 343.0 343
171.03911 140.0 140
185.05859 126.0 126
196.04453 133.0 133
196.06056 175.0 175
197.05673 140.0 140
211.04153 161.0 161
250.02995 126.0 126
//