MassBank Record: MSBNK-RIKEN-PR308122
ACCESSION: MSBNK-RIKEN-PR308122
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: splash10-0a70-0490000000-80cb9158ea2ca53a2b66
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
57.03455 5.0 5
65.00174 5.0 5
83.01071 8.0 8
91.01629 5.0 5
107.00664 8.0 8
107.01378 19.0 19
124.01501 18.0 18
125.02265 666.0 665
126.027 21.0 21
131.04822 28.0 28
133.0233 13.0 13
135.04701 9.0 9
137.02019 13.0 13
150.99686 14.0 14
151.00471 48.0 48
152.00871 81.0 81
153.01508 14.0 14
153.02393 6.0 6
156.06544 9.0 9
157.06284 8.0 8
159.04306 8.0 8
169.01111 6.0 6
173.06033 27.0 27
173.15103 6.0 6
176.0466 5.0 5
177.05495 140.0 140
180.005 41.0 41
181.00565 12.0 12
197.05431 5.0 5
199.03734 8.0 8
199.07542 25.0 25
201.05174 70.0 70
201.06572 10.0 10
203.03384 10.0 10
213.04897 9.0 9
215.06201 8.0 8
215.07294 20.0 20
216.07471 13.0 13
219.05228 5.0 5
241.04378 8.0 8
241.05414 10.0 10
243.06342 132.0 132
243.08322 5.0 5
244.06404 9.0 9
244.0733 5.0 5
245.07811 9.0 9
259.06009 1000.0 999
260.06375 157.0 157
261.0545 5.0 5
261.07077 37.0 37
269.04285 14.0 14
270.04611 9.0 9
277.17651 6.0 6
287.05481 768.0 767
//