ACCESSION: MSBNK-RIKEN-PR302341
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$SPLASH: splash10-0uyi-6900000000-de57576a793340f37076
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  52.55072 32.0 32
  55.01902 80.0 80
  56.35814 20.0 20
  67.01642 76.0 76
  68.01994 54.0 54
  68.99524 237.0 237
  68.99988 156.0 156
  69.03442 98.0 98
  69.03883 25.0 25
  70.99719 28.0 28
  77.0293 37.0 37
  77.03722 268.0 268
  78.04315 29.0 29
  79.01534 113.0 113
  79.02116 42.0 42
  79.05246 203.0 203
  80.03619 21.0 21
  81.03273 34.0 34
  82.94294 25.0 25
  83.0135 240.0 240
  85.02287 38.0 38
  89.03844 38.0 38
  90.03684 38.0 38
  90.04752 359.0 359
  91.05839 42.0 42
  94.0412 38.0 38
  95.04836 28.0 28
  97.02768 64.0 64
  98.34643 25.0 25
  98.8818 38.0 38
  99.40771 32.0 32
  101.04214 71.0 71
  102.03516 25.0 25
  103.05464 288.0 288
  105.06416 23.0 23
  105.0752 73.0 73
  107.04936 46.0 46
  109.06475 37.0 37
  111.00191 31.0 31
  114.05068 102.0 102
  115.05222 25.0 25
  115.06103 49.0 49
  116.05518 25.0 25
  118.04166 542.0 541
  119.03786 23.0 23
  119.04432 29.0 29
  120.42415 32.0 32
  121.05687 20.0 20
  125.01847 23.0 23
  127.04335 34.0 34
  127.05222 32.0 32
  128.06248 20.0 20
  131.05052 48.0 48
  133.06664 571.0 570
  133.07956 65.0 65
  140.04547 21.0 21
  140.06517 33.0 33
  141.06374 25.0 25
  142.04498 39.0 39
  151.5267 21.0 21
  152.06093 30.0 30
  152.16205 24.0 24
  152.85394 20.0 20
  153.01588 1000.0 999
  153.0892 34.0 34
  153.13985 21.0 21
  154.026 115.0 115
  160.0584 28.0 28
  161.05147 29.0 29
  173.02138 45.0 45
  181.06326 28.0 28
  193.05777 33.0 33
  227.04089 23.0 23
  237.06329 23.0 23
  287.08459 124.0 124
  287.09949 53.0 53
//