ACCESSION: MSBNK-RIKEN-PR305978
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$SPLASH: splash10-0aor-2900000000-e7887f9b0a2e2b8d7f12
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  63.01993 123.0 123
  63.02698 114.0 114
  65.00208 726.0 725
  79.02041 45.0 45
  80.02666 407.0 407
  83.01253 231.0 231
  96.02149 62.0 62
  104.02536 71.0 71
  107.0099 328.0 328
  108.02005 1000.0 999
  109.02633 39.0 39
  116.02232 123.0 123
  117.03454 504.0 503
  118.04122 71.0 71
  119.04825 506.0 505
  129.0325 45.0 45
  130.04189 99.0 99
  136.01526 159.0 159
  138.05145 50.0 50
  141.03337 106.0 106
  142.04259 58.0 58
  143.04353 91.0 91
  143.05702 75.0 75
  145.02602 41.0 41
  149.02202 45.0 45
  151.0047 78.0 78
  153.98628 41.0 41
  154.03915 86.0 86
  155.03802 43.0 43
  155.05048 58.0 58
  155.14517 43.0 43
  155.22218 39.0 39
  156.047 54.0 54
  156.05728 52.0 52
  157.02338 52.0 52
  158.04266 43.0 43
  159.04659 619.0 618
  159.82239 39.0 39
  160.0509 75.0 75
  164.00438 39.0 39
  164.01344 41.0 41
  171.04515 43.0 43
  173.06206 50.0 50
  182.03355 114.0 114
  183.01273 50.0 50
  183.03882 108.0 108
  183.04887 65.0 65
  185.01624 43.0 43
  185.03337 50.0 50
  186.02357 47.0 47
  187.03592 43.0 43
  198.03166 91.0 91
  199.03101 88.0 88
  199.04404 60.0 60
  200.04637 39.0 39
  201.04915 47.0 47
  211.04503 80.0 80
  226.03186 45.0 45
  227.03358 138.0 138
//