ACCESSION: MSBNK-RIKEN-PR308793
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: Annotation level-1

CH$NAME: Dihydrokaempferol
CH$COMPOUND_CLASS: Flavanone O-glycosides
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 4.8
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 287.05611

PK$SPLASH: splash10-0a70-0590000000-f161c01a725abeb760ca
PK$NUM_PEAK: 107
PK$PEAK: m/z int. rel.int.
  57.02934 18.0 4
  57.03455 25.0 5
  63.02284 20.0 4
  65.00174 25.0 5
  81.03001 18.0 4
  82.90666 18.0 4
  83.01071 37.0 8
  91.01629 26.0 5
  93.03036 21.0 4
  96.01964 19.0 4
  105.0306 18.0 4
  106.0412 19.0 4
  107.00664 38.0 8
  107.01378 93.0 19
  109.02589 22.0 5
  110.99987 19.0 4
  111.00805 18.0 4
  117.04105 18.0 4
  119.01217 19.0 4
  119.05008 20.0 4
  119.07097 18.0 4
  121.02507 22.0 5
  124.01501 84.0 18
  125.02265 3192.0 666
  126.027 103.0 21
  127.02708 18.0 4
  130.04059 21.0 4
  131.04822 133.0 28
  131.05659 20.0 4
  133.0233 64.0 13
  133.03625 23.0 5
  135.04701 42.0 9
  136.02153 18.0 4
  137.02019 62.0 13
  143.0378 18.0 4
  144.0544 19.0 4
  149.03273 18.0 4
  150.06036 21.0 4
  150.99686 65.0 14
  151.00471 232.0 48
  152.00871 388.0 81
  153.01508 66.0 14
  153.02393 27.0 6
  155.03258 20.0 4
  156.05278 21.0 4
  156.06544 43.0 9
  157.06284 38.0 8
  159.04306 38.0 8
  163.04172 23.0 5
  165.01945 19.0 4
  166.02275 23.0 5
  167.05084 18.0 4
  169.01111 29.0 6
  171.04185 18.0 4
  172.05533 19.0 4
  173.06033 131.0 27
  173.15103 28.0 6
  174.06625 18.0 4
  175.032 22.0 5
  176.01596 18.0 4
  176.0466 24.0 5
  177.02281 21.0 4
  177.05495 673.0 140
  178.0551 20.0 4
  178.99229 22.0 5
  179.00363 20.0 4
  179.99335 20.0 4
  180.005 195.0 41
  181.00565 58.0 12
  181.99953 22.0 5
  196.05801 23.0 5
  197.05431 24.0 5
  199.03734 38.0 8
  199.06377 19.0 4
  199.07542 119.0 25
  200.04736 21.0 4
  200.0563 20.0 4
  201.05174 334.0 70
  201.06572 49.0 10
  203.03384 46.0 10
  207.9455 18.0 4
  213.04897 41.0 9
  214.05745 21.0 4
  215.06201 37.0 8
  215.07294 94.0 20
  216.07471 62.0 13
  219.05228 26.0 5
  219.06729 22.0 5
  225.04958 20.0 4
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  241.04378 38.0 8
  241.05414 47.0 10
  243.06342 631.0 132
  243.08322 26.0 5
  244.06404 41.0 9
  244.0733 25.0 5
  245.07811 42.0 9
  259.06009 4791.0 999
  260.06375 753.0 157
  261.0545 24.0 5
  261.07077 176.0 37
  269.02954 20.0 4
  269.04285 65.0 14
  270.04611 42.0 9
  277.17651 27.0 6
  286.98459 22.0 5
  287.05481 3678.0 767
//