ACCESSION: MSBNK-RIKEN-PR305943
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$SPLASH: splash10-06ri-0910000000-0d2ec7d1056574bd0363
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
  63.02394 29.0 29
  65.00208 58.0 58
  66.00564 19.0 19
  79.9875 6.0 6
  80.02437 111.0 111
  83.01247 80.0 80
  83.01749 20.0 20
  84.01299 8.0 8
  89.04417 5.0 5
  91.99122 6.0 6
  96.01962 8.0 8
  107.01196 238.0 238
  108.02063 695.0 694
  109.02406 25.0 25
  109.03365 8.0 8
  117.03085 13.0 13
  118.57992 5.0 5
  119.05405 5.0 5
  120.02139 20.0 20
  121.99909 24.0 24
  123.00361 10.0 10
  124.01743 9.0 9
  130.0386 7.0 7
  132.05615 21.0 21
  136.01523 1000.0 999
  137.01953 101.0 101
  138.02283 10.0 10
  143.04942 9.0 9
  145.02898 14.0 14
  145.03865 6.0 6
  145.06342 8.0 8
  147.05252 7.0 7
  149.99594 6.0 6
  151.00087 249.0 249
  152.0049 23.0 23
  155.89624 6.0 6
  156.05508 48.0 48
  157.05154 9.0 9
  158.02792 12.0 12
  158.034 10.0 10
  159.04428 100.0 100
  160.04825 97.0 97
  160.06372 6.0 6
  164.01019 747.0 746
  164.03052 12.0 12
  165.01401 70.0 70
  166.01859 9.0 9
  173.06006 21.0 21
  175.06796 20.0 20
  175.07582 71.0 71
  176.07478 10.0 10
  176.08582 7.0 7
  177.01817 23.0 23
  183.04218 52.0 52
  183.05484 6.0 6
  184.04646 16.0 16
  185.01823 20.0 20
  185.02531 15.0 15
  185.05034 8.0 8
  186.02023 15.0 15
  186.0295 77.0 77
  187.03773 118.0 118
  188.0351 6.0 6
  197.05978 50.0 50
  198.06866 35.0 35
  199.04056 29.0 29
  199.06914 23.0 23
  199.07768 9.0 9
  200.04317 24.0 24
  200.05075 58.0 58
  201.05499 86.0 86
  202.05687 11.0 11
  208.0453 5.0 5
  211.04555 8.0 8
  213.04474 6.0 6
  215.07196 40.0 40
  215.08511 10.0 10
  225.05382 13.0 13
  226.05753 19.0 19
  226.07161 6.0 6
  227.03043 28.0 28
  227.03859 66.0 66
  228.04042 84.0 84
  229.04094 10.0 10
  229.04982 9.0 9
  241.05182 10.0 10
  242.05469 13.0 13
  243.06215 44.0 44
  243.0703 36.0 36
  252.03334 8.0 8
  254.05222 7.0 7
  269.04135 17.0 17
  270.05157 16.0 16
  270.06604 6.0 6
  285.06882 17.0 17
  285.0817 33.0 33
//