ACCESSION: MSBNK-RIKEN-PR305950
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$SPLASH: splash10-0aor-1900000000-b4dc72c9ee8d00bd12b9
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  63.02362 81.0 81
  64.02603 54.0 54
  65.00133 365.0 365
  80.02754 108.0 108
  83.01451 32.0 32
  88.03094 60.0 60
  89.03726 49.0 49
  91.01437 38.0 38
  94.00058 40.0 40
  96.02159 32.0 32
  106.04033 40.0 40
  107.01897 70.0 70
  108.01981 1000.0 999
  109.02682 83.0 83
  116.02841 199.0 199
  117.0301 267.0 267
  117.03744 52.0 52
  118.03879 36.0 36
  119.04865 208.0 208
  120.02337 45.0 45
  121.03319 49.0 49
  123.00594 45.0 45
  123.01069 45.0 45
  127.0572 42.0 42
  129.02548 32.0 32
  129.037 40.0 40
  131.04382 67.0 67
  131.05072 110.0 110
  132.01886 52.0 52
  136.0144 97.0 97
  141.03528 70.0 70
  143.03712 40.0 40
  143.04611 114.0 114
  144.05304 34.0 34
  145.03082 106.0 106
  151.04407 38.0 38
  154.03802 45.0 45
  157.03104 45.0 45
  158.03398 193.0 193
  159.03691 36.0 36
  159.04904 112.0 112
  159.05679 31.0 31
  160.04698 36.0 36
  169.0681 47.0 47
  181.03114 45.0 45
  182.03859 38.0 38
  183.03764 78.0 78
  183.04839 81.0 81
  184.05341 61.0 61
  185.02357 32.0 32
  186.02815 94.0 94
  187.04485 54.0 54
  197.06021 70.0 70
  199.04347 125.0 125
  201.0495 42.0 42
  227.03664 79.0 79
//