ACCESSION: MSBNK-RIKEN-PR305971
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$SPLASH: splash10-06ri-0910000000-4f7a89cecfefd7b4e249
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
  63.02194 45.0 45
  65.0029 74.0 74
  66.00471 5.0 5
  70.87411 5.0 5
  80.02554 73.0 73
  83.01317 67.0 67
  84.0152 5.0 5
  86.4189 7.0 7
  93.03041 6.0 6
  94.00885 7.0 7
  95.01023 11.0 11
  106.59607 5.0 5
  107.01291 212.0 212
  108.02052 687.0 686
  108.09657 7.0 7
  109.02293 43.0 43
  111.41836 8.0 8
  119.04591 13.0 13
  119.05301 11.0 11
  120.02266 8.0 8
  122.0007 14.0 14
  123.00928 15.0 15
  124.01566 21.0 21
  125.02332 12.0 12
  130.03696 12.0 12
  130.04385 10.0 10
  131.0443 8.0 8
  132.05814 31.0 31
  136.01537 1000.0 999
  137.01953 65.0 65
  138.01457 6.0 6
  138.02124 7.0 7
  145.0338 9.0 9
  149.02541 6.0 6
  151.00249 304.0 304
  154.03998 8.0 8
  155.05171 9.0 9
  156.05307 21.0 21
  156.06714 13.0 13
  156.07266 6.0 6
  158.03459 31.0 31
  159.04504 101.0 101
  160.04272 15.0 15
  160.04886 33.0 33
  160.07042 5.0 5
  164.01033 699.0 698
  165.01337 40.0 40
  165.02269 22.0 22
  166.02048 7.0 7
  167.04868 7.0 7
  171.03688 6.0 6
  172.05099 10.0 10
  174.06256 5.0 5
  174.07094 7.0 7
  175.07535 118.0 118
  176.08699 8.0 8
  177.02011 38.0 38
  181.06648 7.0 7
  182.0401 7.0 7
  183.04465 74.0 74
  184.04753 11.0 11
  184.05688 26.0 26
  185.02469 6.0 6
  186.03383 146.0 146
  187.0408 65.0 65
  187.05493 5.0 5
  197.05734 19.0 19
  197.06807 9.0 9
  198.0686 28.0 28
  199.039 44.0 44
  199.07422 30.0 30
  200.04318 56.0 56
  200.0518 30.0 30
  201.04828 21.0 21
  201.05533 24.0 24
  202.04677 6.0 6
  202.06271 31.0 31
  207.05086 6.0 6
  211.03938 7.0 7
  215.07225 64.0 64
  216.07487 12.0 12
  225.05034 28.0 28
  226.05946 9.0 9
  226.06689 8.0 8
  227.03406 68.0 68
  227.07416 9.0 9
  228.0376 43.0 43
  228.05173 11.0 11
  229.04803 12.0 12
  241.07863 7.0 7
  242.05559 10.0 10
  243.06148 48.0 48
  243.07442 15.0 15
  252.04681 9.0 9
  254.70824 7.0 7
  269.03302 9.0 9
  269.04993 15.0 15
  285.07794 25.0 25
//