ACCESSION: MSBNK-RIKEN-PR302317
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$SPLASH: splash10-0uxr-6900000000-aa646f0ac194f998f6e3
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  54.9959 35.0 35
  55.01829 25.0 25
  65.04171 20.0 20
  67.00264 23.0 23
  67.01446 27.0 27
  67.02045 26.0 26
  68.98003 22.0 22
  68.99525 202.0 202
  69.0025 50.0 50
  69.02757 21.0 21
  69.0332 242.0 242
  69.20301 23.0 23
  70.04626 17.0 17
  77.03137 24.0 24
  77.03786 310.0 310
  77.62928 27.0 27
  78.04233 55.0 55
  78.04712 23.0 23
  79.0016 22.0 22
  79.01703 52.0 52
  79.05381 232.0 232
  79.06677 27.0 27
  79.41051 18.0 18
  80.0634 17.0 17
  83.00471 17.0 17
  84.02084 26.0 26
  89.0395 53.0 53
  90.02991 28.0 28
  90.04602 451.0 451
  90.34671 19.0 19
  91.05294 54.0 54
  91.06197 17.0 17
  92.0228 43.0 43
  92.02703 44.0 44
  92.99937 43.0 43
  93.02978 28.0 28
  94.03819 53.0 53
  94.04815 19.0 19
  96.02431 21.0 21
  97.03001 78.0 78
  98.02687 29.0 29
  101.03585 33.0 33
  103.05447 358.0 358
  104.05716 24.0 24
  105.07095 17.0 17
  106.07796 21.0 21
  107.01572 21.0 21
  107.04832 65.0 65
  109.06441 84.0 84
  111.00242 58.0 58
  115.03951 19.0 19
  115.05589 22.0 22
  118.04224 500.0 500
  118.64234 17.0 17
  119.04381 65.0 65
  121.06622 51.0 51
  124.15877 17.0 17
  125.01884 20.0 20
  125.65656 26.0 26
  127.0135 37.0 37
  128.06183 24.0 24
  131.05087 37.0 37
  132.05431 30.0 30
  133.04887 48.0 48
  133.06155 174.0 174
  133.07805 88.0 88
  134.07004 26.0 26
  140.06171 40.0 40
  152.06149 62.0 62
  152.99599 22.0 22
  153.00401 164.0 164
  153.01746 1000.0 999
  154.01883 41.0 41
  155.02145 28.0 28
  157.05698 19.0 19
  167.04259 22.0 22
  168.05753 28.0 28
  169.05344 24.0 24
  170.06856 52.0 52
  180.55219 35.0 35
  181.058 23.0 23
  195.03749 18.0 18
  197.06082 24.0 24
  287.10257 180.0 180
//