ACCESSION: MSBNK-RIKEN-PR306006
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$SPLASH: splash10-0api-2900000000-ae80afec10a9c19c5793
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  63.02365 47.0 47
  63.0276 79.0 79
  65.00094 79.0 79
  65.00614 153.0 153
  80.02375 493.0 493
  80.02933 235.0 235
  83.01236 178.0 178
  94.00096 92.0 92
  95.01048 72.0 72
  108.01901 1000.0 999
  115.05099 69.0 69
  116.02567 62.0 62
  117.03371 562.0 561
  118.03472 52.0 52
  119.04405 205.0 205
  119.0519 416.0 416
  120.05252 64.0 64
  121.03494 52.0 52
  125.0203 97.0 97
  126.02094 54.0 54
  127.05536 74.0 74
  129.03572 62.0 62
  130.03745 94.0 94
  131.04309 67.0 67
  132.05847 62.0 62
  132.06628 45.0 45
  136.01877 59.0 59
  141.03728 183.0 183
  143.03487 67.0 67
  143.04645 74.0 74
  143.05692 54.0 54
  145.02792 67.0 67
  154.04549 45.0 45
  155.04436 156.0 156
  155.61401 45.0 45
  157.06042 74.0 74
  158.03317 186.0 186
  159.0448 557.0 556
  163.00456 131.0 131
  167.83205 59.0 59
  169.03117 50.0 50
  173.06212 57.0 57
  179.04768 57.0 57
  182.03722 119.0 119
  183.04544 262.0 262
  185.02538 89.0 89
  186.02466 82.0 82
  187.03607 54.0 54
  196.04445 84.0 84
  199.03317 69.0 69
  199.0446 146.0 146
//