ACCESSION: MSBNK-RIKEN-PR309222
RECORD_TITLE: Flavonol base + 2O, 1MeO; 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: Annotation level-2

CH$NAME: Flavonol base + 2O, 1MeO
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C₁₆H₁₂O₆
CH$EXACT_MASS: 300.266
CH$SMILES: O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C3=CC=C(OC)C=C3
CH$IUPAC: InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3
CH$LINK: INCHIKEY SQFSKOYWJBQGKQ-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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 5.96
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 299.05611

PK$SPLASH: splash10-000t-0090000000-78b9239b598bfe00120c
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  120.02705 28.0 4
  132.01448 19.0 3
  132.02028 54.0 8
  133.02887 104.0 15
  133.0466 18.0 3
  133.99797 65.0 9
  134.03146 18.0 3
  143.04691 42.0 6
  150.99518 19.0 3
  155.0502 92.0 13
  156.05525 18.0 3
  159.04353 21.0 3
  160.18748 20.0 3
  161.989 20.0 3
  161.99698 20.0 3
  162.99864 58.0 8
  163.00714 24.0 3
  165.08864 18.0 3
  167.04642 19.0 3
  171.03175 26.0 4
  171.04407 19.0 3
  172.04926 18.0 3
  178.28239 28.0 4
  181.97339 33.0 5
  182.0377 41.0 6
  183.04477 108.0 15
  184.05281 19.0 3
  190.99591 260.0 37
  191.00645 52.0 7
  191.99062 33.0 5
  192.00269 57.0 8
  194.57288 24.0 3
  194.9752 18.0 3
  195.94402 28.0 4
  198.03027 18.0 3
  199.04007 72.0 10
  200.04028 58.0 8
  200.04883 75.0 11
  210.03098 18.0 3
  211.04529 91.0 13
  212.04729 87.0 12
  213.01997 20.0 3
  213.05869 19.0 3
  215.04285 20.0 3
  226.02391 18.0 3
  227.03305 308.0 44
  227.04048 99.0 14
  228.01765 18.0 3
  228.04056 234.0 33
  229.04803 21.0 3
  237.05518 18.0 3
  238.02869 20.0 3
  238.14621 21.0 3
  239.03484 128.0 18
  240.03497 161.0 23
  240.04594 319.0 46
  240.25755 18.0 3
  241.04741 48.0 7
  255.01039 27.0 4
  255.02946 133.0 19
  255.06583 22.0 3
  255.20667 19.0 3
  256.02747 77.0 11
  256.04037 47.0 7
  257.04721 20.0 3
  257.37903 20.0 3
  266.02832 18.0 3
  268.03845 18.0 3
  282.09326 18.0 3
  283.02386 374.0 53
  284.03195 6635.0 949
  284.168 18.0 3
  284.28632 19.0 3
  285.03433 1190.0 170
  286.03256 39.0 6
  286.0462 44.0 6
  287.05508 18.0 3
  290.32632 28.0 4
  298.90512 18.0 3
  299.05515 6985.0 999
//