ACCESSION: MSBNK-RIKEN-PR302294
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$SMILES: COC1=CC=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1
CH$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/t14-/m0/s1
CH$LINK: INCHIKEY HMUJXQRRKBLVOO-AWEZNQCLSA-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 7.44105
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 287.0914

PK$SPLASH: splash10-0uxr-5900000000-ac39b6caae0cc8acb6a5
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
  63.96747 31.0 31
  65.00132 21.0 21
  67.0176 101.0 101
  68.99667 138.0 138
  69.00137 55.0 55
  69.03339 136.0 136
  69.66002 22.0 22
  70.9449 20.0 20
  71.45573 17.0 17
  77.03649 173.0 173
  78.04401 38.0 38
  78.24292 17.0 17
  79.01452 18.0 18
  79.0464 80.0 80
  79.05377 98.0 98
  81.02934 45.0 45
  82.03259 33.0 33
  83.01218 51.0 51
  89.02857 18.0 18
  89.03845 44.0 44
  89.0463 25.0 25
  90.04642 371.0 371
  91.04477 42.0 42
  91.05406 28.0 28
  91.05847 28.0 28
  92.02364 61.0 61
  92.02902 48.0 48
  94.03225 24.0 24
  94.03685 25.0 25
  94.04426 20.0 20
  97.02413 33.0 33
  97.03017 145.0 145
  98.03258 33.0 33
  101.0353 29.0 29
  102.04974 33.0 33
  103.05199 190.0 190
  104.05196 19.0 19
  105.06965 83.0 83
  107.04329 20.0 20
  108.51343 20.0 20
  109.06697 25.0 25
  110.06236 23.0 23
  111.00632 25.0 25
  112.00689 37.0 37
  115.0547 64.0 64
  116.06512 51.0 51
  118.03957 537.0 536
  119.03751 23.0 23
  119.04607 90.0 90
  121.05328 58.0 58
  121.06458 21.0 21
  123.03288 24.0 24
  123.03909 33.0 33
  127.05851 32.0 32
  129.06508 41.0 41
  133.03535 24.0 24
  133.05179 25.0 25
  133.06284 195.0 195
  133.06863 114.0 114
  134.06171 31.0 31
  134.07114 34.0 34
  135.01033 18.0 18
  135.02155 30.0 30
  135.07201 28.0 28
  138.04678 18.0 18
  139.04437 20.0 20
  139.05453 31.0 31
  139.06149 31.0 31
  141.06619 23.0 23
  141.07466 49.0 49
  149.52812 19.0 19
  151.05293 45.0 45
  152.0571 20.0 20
  152.99608 26.0 26
  153.01878 1000.0 999
  153.07062 45.0 45
  154.01588 50.0 50
  157.06476 28.0 28
  160.0457 17.0 17
  161.05186 26.0 26
  167.0638 22.0 22
  169.06133 20.0 20
  179.02966 34.0 34
  181.05978 57.0 57
  225.05367 29.0 29
//