ACCESSION: MSBNK-RIKEN-PR305999
RECORD_TITLE: isosakuranetin; 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$NAME: isosakuranetin
CH$COMPOUND_CLASS: 4'-O-methylated flavonoids
CH$FORMULA: C₁₆H₁₄O₅
CH$EXACT_MASS: 286.283
CH$SMILES: COC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(O)C=C2O1
CH$IUPAC: InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3
CH$LINK: INCHIKEY HMUJXQRRKBLVOO-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 7.453033
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 285.07684714783

PK$SPLASH: splash10-0btr-0910000000-f07bc64ea852f78b7826
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
  63.02309 60.0 60
  65.00305 31.0 31
  80.0259 78.0 78
  81.02759 7.0 7
  83.01226 114.0 114
  94.00372 6.0 6
  95.01337 17.0 17
  96.01899 5.0 5
  106.04017 6.0 6
  107.01279 258.0 258
  108.01989 851.0 850
  108.53114 7.0 7
  108.99155 8.0 8
  109.02224 54.0 54
  109.03233 7.0 7
  110.0227 8.0 8
  110.02897 7.0 7
  119.04797 14.0 14
  119.05215 7.0 7
  120.02043 28.0 28
  122.00046 23.0 23
  123.00965 24.0 24
  124.01674 15.0 15
  130.04306 9.0 9
  132.01906 11.0 11
  132.05585 35.0 35
  133.06427 11.0 11
  136.01547 1000.0 999
  136.96501 8.0 8
  137.0184 106.0 106
  138.02295 6.0 6
  142.03703 8.0 8
  143.04536 8.0 8
  145.02931 26.0 26
  146.03658 10.0 10
  147.04568 6.0 6
  147.078 8.0 8
  151.00215 250.0 250
  152.00449 14.0 14
  155.05009 7.0 7
  156.05727 40.0 40
  157.05737 18.0 18
  158.0358 38.0 38
  159.04402 107.0 107
  160.04997 71.0 71
  161.05635 11.0 11
  164.00998 639.0 638
  165.01511 59.0 59
  167.0432 9.0 9
  167.05251 7.0 7
  169.06657 9.0 9
  170.0735 7.0 7
  171.0489 5.0 5
  174.06735 6.0 6
  175.07614 66.0 66
  176.07326 8.0 8
  176.07936 25.0 25
  177.01648 20.0 20
  178.02319 5.0 5
  181.07452 8.0 8
  182.06892 8.0 8
  182.43399 5.0 5
  183.04454 60.0 60
  184.05313 25.0 25
  185.01784 16.0 16
  186.03174 110.0 110
  187.03812 77.0 77
  188.05368 5.0 5
  197.05637 15.0 15
  197.07074 7.0 7
  198.06313 26.0 26
  198.07401 18.0 18
  199.03848 45.0 45
  199.0685 11.0 11
  200.04469 114.0 114
  201.05354 54.0 54
  202.05672 15.0 15
  202.0708 8.0 8
  215.06943 61.0 61
  217.07938 8.0 8
  217.09703 10.0 10
  225.05708 25.0 25
  226.05321 8.0 8
  227.03175 72.0 72
  227.05237 6.0 6
  228.03743 65.0 65
  229.04492 6.0 6
  241.05229 10.0 10
  243.06593 77.0 77
  244.06981 25.0 25
  269.04703 38.0 38
  270.04874 12.0 12
  285.06769 27.0 27
  285.08151 5.0 5
//