ACCESSION: MSBNK-RIKEN-PR308792
RECORD_TITLE: Wogonin; 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-1

CH$NAME: Wogonin
CH$COMPOUND_CLASS: Flavanone O-glycosides
CH$FORMULA: C₁₆H₁₂O₅
CH$EXACT_MASS: 284.267
CH$SMILES: COC1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C16H12O5/c1-20-15-12(19)7-10(17)14-11(18)8-13(21-16(14)15)9-5-3-2-4-6-9/h2-8,17,19H,1H3
CH$LINK: INCHIKEY XLTFNNCXVBYBSX-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 7.28
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 283.0612

PK$SPLASH: splash10-014i-0290000000-d69082fdb28787ff4429
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  65.00179 19.0 2
  67.56754 24.0 3
  80.99476 23.0 3
  82.00818 39.0 5
  94.00053 55.0 7
  95.0094 27.0 3
  95.01728 58.0 7
  96.01623 22.0 3
  110.00005 354.0 44
  119.00906 40.0 5
  120.01627 48.0 6
  120.99456 60.0 7
  127.05414 20.0 2
  135.00632 66.0 8
  136.98277 18.0 2
  137.99388 21.0 3
  137.99875 57.0 7
  138.02214 20.0 2
  139.05528 74.0 9
  148.98318 18.0 2
  148.99069 22.0 3
  156.05026 23.0 3
  161.99071 20.0 2
  163.00261 976.0 121
  164.00716 142.0 18
  165.98863 357.0 44
  167.04889 95.0 12
  167.05884 19.0 2
  169.03264 18.0 2
  171.04604 45.0 6
  171.27094 21.0 3
  172.05133 56.0 7
  178.03435 20.0 2
  178.04373 39.0 5
  182.0386 24.0 3
  183.04176 19.0 2
  184.05061 307.0 38
  185.05119 27.0 3
  186.05357 18.0 2
  195.04129 38.0 5
  196.05028 123.0 15
  198.03246 307.0 38
  199.02588 32.0 4
  199.03481 19.0 2
  211.03929 109.0 13
  212.04337 67.0 8
  212.57649 25.0 3
  213.0518 22.0 3
  223.04163 51.0 6
  223.05104 19.0 2
  224.04225 57.0 7
  224.05504 42.0 5
  226.01672 18.0 2
  229.4417 18.0 2
  239.03558 280.0 35
  240.03041 20.0 2
  240.04245 40.0 5
  266.01978 20.0 2
  267.02719 115.0 14
  268.03613 8081.0 999
  269.04099 1220.0 151
  270.01944 24.0 3
  270.04666 81.0 10
  283.06061 4628.0 572
  283.08112 26.0 3
  283.10492 20.0 2
//