ACCESSION: MSBNK-RIKEN-PR304075
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 POSITIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 4.80495
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 289.0706646

PK$SPLASH: splash10-0udj-0910000000-33be67ad1b6d71607e44
PK$NUM_PEAK: 120
PK$PEAK: m/z int. rel.int.
  65.03432 9.0 9
  65.03793 10.0 10
  67.02114 10.0 10
  68.99408 10.0 10
  68.99939 26.0 26
  77.0377 8.0 8
  79.01784 24.0 24
  79.02219 13.0 13
  79.05515 8.0 8
  91.04895 25.0 25
  91.05652 23.0 23
  92.99869 15.0 15
  93.02963 10.0 10
  93.03573 24.0 24
  95.01263 8.0 8
  97.03006 10.0 10
  102.45259 9.0 9
  107.03568 38.0 38
  107.04893 541.0 540
  108.05243 29.0 29
  109.00809 9.0 9
  111.04556 70.0 70
  112.74919 9.0 9
  112.9752 13.0 13
  117.0303 11.0 11
  117.05922 12.0 12
  117.07378 23.0 23
  119.04868 52.0 52
  120.0529 11.0 11
  121.02914 256.0 256
  122.03049 23.0 23
  123.04834 10.0 10
  125.02599 12.0 12
  126.04334 8.0 8
  131.00992 20.0 20
  131.0477 39.0 39
  131.0686 10.0 10
  134.40659 12.0 12
  135.02608 11.0 11
  135.03596 10.0 10
  135.04362 39.0 39
  137.02884 11.0 11
  138.02229 8.0 8
  139.03697 64.0 64
  139.04871 21.0 21
  141.0687 154.0 154
  142.06108 15.0 15
  142.07204 11.0 11
  144.85608 9.0 9
  145.06686 23.0 23
  146.03072 9.0 9
  146.06662 11.0 11
  147.03789 85.0 85
  147.04573 45.0 45
  147.06316 8.0 8
  147.07773 33.0 33
  148.99001 9.0 9
  149.02277 800.0 799
  150.01572 39.0 39
  150.02832 117.0 117
  151.02649 21.0 21
  151.2677 12.0 12
  152.05524 8.0 8
  153.01762 1000.0 999
  153.05942 10.0 10
  153.06885 10.0 10
  153.95364 9.0 9
  154.01808 64.0 64
  154.02522 79.0 79
  155.04913 19.0 19
  157.06441 8.0 8
  159.07364 8.0 8
  159.08325 9.0 9
  159.47141 8.0 8
  167.02132 9.0 9
  167.03072 45.0 45
  167.04793 12.0 12
  169.0616 81.0 81
  169.07457 24.0 24
  170.06593 18.0 18
  172.08656 10.0 10
  173.05142 10.0 10
  173.0598 8.0 8
  173.06839 9.0 9
  174.06261 12.0 12
  175.67644 12.0 12
  179.05173 9.0 9
  185.0594 9.0 9
  186.07179 29.0 29
  187.03828 10.0 10
  187.07423 18.0 18
  188.03085 15.0 15
  196.98788 14.0 14
  197.01222 12.0 12
  197.05528 113.0 113
  197.06311 119.0 119
  198.05721 8.0 8
  198.07436 10.0 10
  199.08078 11.0 11
  201.0462 9.0 9
  207.04097 8.0 8
  212.04027 11.0 11
  214.06059 22.0 22
  215.00406 11.0 11
  215.04758 16.0 16
  215.07051 527.0 526
  215.29906 9.0 9
  216.06984 29.0 29
  217.06943 51.0 51
  218.07552 8.0 8
  224.93391 8.0 8
  225.05409 41.0 41
  226.05756 9.0 9
  242.05157 12.0 12
  242.06007 22.0 22
  242.07277 10.0 10
  243.06328 24.0 24
  253.0376 11.0 11
  269.01733 10.0 10
  271.06122 20.0 20
//