ACCESSION: MSBNK-RIKEN-PR310963
RECORD_TITLE: Flavone base + 3O, 2MeO, O-guaiacylglycerol; 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-3

CH$NAME: Flavone base + 3O, 2MeO, O-guaiacylglycerol
CH$COMPOUND_CLASS: Flavone O-glycosides
CH$FORMULA: C₂₇H₂₆O₁₁
CH$EXACT_MASS: 526.494
CH$SMILES: O=C1C=C(OC2=CC(O)=CC(O)=C12)C=4C=C(OC)C(OC(CO)C(O)C=3C=CC(O)=C(OC)C=3)=C(OC)C=4
CH$IUPAC: InChI=1S/C27H26O11/c1-34-20-6-13(4-5-16(20)30)26(33)24(12-28)38-27-22(35-2)7-14(8-23(27)36-3)19-11-18(32)25-17(31)9-15(29)10-21(25)37-19/h4-11,24,26,28-31,33H,12H2,1-3H3
CH$LINK: INCHIKEY WXNJNHFYIWEHIL-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 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 6.2
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 527.1551

PK$SPLASH: splash10-001i-0009010000-0bd0ca621fc8eef42ac8
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  179.06923 25.0 21
  254.18968 27.0 23
  270.05215 39.0 33
  270.06857 21.0 18
  271.05719 16.0 13
  286.04224 16.0 13
  287.03757 18.0 15
  294.10739 18.0 15
  315.05377 95.0 80
  316.05664 16.0 13
  316.06891 18.0 15
  316.07898 17.0 14
  317.03601 19.0 16
  317.06247 23.0 19
  318.1412 33.0 28
  323.70972 42.0 35
  329.64639 25.0 21
  331.03314 23.0 19
  331.07925 1193.0 999
  332.08209 240.0 201
  332.10596 15.0 13
  527.10327 17.0 14
  527.14453 126.0 106
  527.16412 247.0 207
//