ACCESSION: MSBNK-RIKEN-PR309225
RECORD_TITLE: Flavonol base + 2MeO; 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$NAME: Flavonol base + 2MeO
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C₁₇H₁₄O₅
CH$EXACT_MASS: 298.294
CH$SMILES: O=C1C(O)=C(OC2=CC(OC)=CC=C12)C=3C=CC=C(OC)C=3
CH$IUPAC: InChI=1S/C17H14O5/c1-20-11-5-3-4-10(8-11)17-16(19)15(18)13-7-6-12(21-2)9-14(13)22-17/h3-9,19H,1-2H3
CH$LINK: INCHIKEY PFMGWOVPHHEHAL-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 6.76
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 297.0757

PK$SPLASH: splash10-000t-0190000000-abe934a32fdb360c461c
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  127.06116 22.0 11
  129.03589 19.0 9
  132.02281 18.0 9
  145.03011 30.0 14
  146.00568 19.0 9
  146.99818 18.0 9
  154.04822 23.0 11
  155.0502 63.0 30
  167.03891 18.0 9
  167.05034 62.0 30
  182.03333 64.0 31
  183.04382 222.0 107
  184.04359 20.0 10
  184.05412 18.0 9
  185.09001 20.0 10
  195.03441 39.0 19
  195.04465 170.0 82
  198.06866 25.0 12
  210.0231 20.0 10
  210.03316 19.0 9
  211.03943 248.0 119
  211.05559 19.0 9
  212.03993 25.0 12
  212.05251 65.0 31
  223.04941 23.0 11
  225.05836 19.0 9
  226.04112 20.0 10
  239.03439 759.0 365
  240.03113 45.0 22
  240.04341 115.0 55
  254.04692 21.0 10
  254.06248 240.0 115
  267.02252 74.0 36
  267.04034 18.0 9
  268.8558 21.0 10
  282.03195 47.0 23
  282.05215 1462.0 702
  282.65891 20.0 10
  283.05304 267.0 128
  284.05209 23.0 11
  284.0629 21.0 10
  284.07306 18.0 9
  297.07748 2080.0 999
  297.21359 24.0 12
//