ACCESSION: MSBNK-RIKEN-PR309307
RECORD_TITLE: Flavanone base + 2O; 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$NAME: Flavanone base + 2O
CH$COMPOUND_CLASS: Flavanone O-glycosides
CH$FORMULA: C₁₅H₁₂O₄
CH$EXACT_MASS: 256.257
CH$SMILES: O=C2C3=C(O)C=C(O)C=C3(OC(C1=CC=CC=C1)C2)
CH$IUPAC: InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2
CH$LINK: INCHIKEY URFCJEUYXNAHFI-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 7.47
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 255.065

PK$SPLASH: splash10-0a4i-0390000000-bdba8131dcf4b6d78d9f
PK$NUM_PEAK: 124
PK$PEAK: m/z int. rel.int.
  51.02046 18.0 1
  57.03846 41.0 2
  64.99836 22.0 1
  65.00372 58.0 3
  65.99997 19.0 1
  68.99915 57.0 2
  77.03854 26.0 1
  77.04343 23.0 1
  81.02976 41.0 2
  81.03513 37.0 2
  82.46547 18.0 1
  83.01315 203.0 9
  84.01862 30.0 1
  93.03704 21.0 1
  95.01374 38.0 2
  101.03911 39.0 2
  103.0491 47.0 2
  103.05556 22.0 1
  107.01254 996.0 44
  107.05089 29.0 1
  108.01902 220.0 10
  109.02736 50.0 2
  111.55622 20.0 1
  115.04813 46.0 2
  115.06064 18.0 1
  117.02937 22.0 1
  117.07089 37.0 2
  118.03966 23.0 1
  120.02117 38.0 2
  121.99649 18.0 1
  122.03663 203.0 9
  123.03252 36.0 2
  125.02306 236.0 10
  126.02396 21.0 1
  127.05481 39.0 2
  128.05576 20.0 1
  129.66574 24.0 1
  130.04213 21.0 1
  131.04692 47.0 2
  133.0302 18.0 1
  135.04158 38.0 2
  136.00706 23.0 1
  136.01845 107.0 5
  141.06349 86.0 4
  141.06975 40.0 2
  142.03728 29.0 1
  142.07625 18.0 1
  143.043 19.0 1
  143.0489 40.0 2
  143.08467 25.0 1
  145.06538 1029.0 45
  146.06667 81.0 4
  146.07471 19.0 1
  147.08113 43.0 2
  151.00237 2094.0 92
  151.05342 18.0 1
  152.00534 155.0 7
  153.00151 26.0 1
  153.00832 18.0 1
  153.0184 21.0 1
  153.06894 45.0 2
  155.05278 24.0 1
  156.05545 91.0 4
  157.06271 19.0 1
  163.01057 20.0 1
  164.01015 229.0 10
  165.06741 20.0 1
  166.02733 18.0 1
  167.04822 19.0 1
  167.08354 48.0 2
  169.0647 539.0 24
  170.07158 109.0 5
  171.04443 890.0 39
  171.07407 68.0 3
  171.0853 18.0 1
  172.04797 171.0 7
  173.05765 277.0 12
  174.06297 46.0 2
  177.02084 36.0 2
  178.02039 20.0 1
  180.05489 23.0 1
  181.06625 18.0 1
  183.07927 119.0 5
  184.05115 39.0 2
  184.08482 23.0 1
  185.05905 339.0 15
  185.09944 20.0 1
  186.06473 40.0 2
  186.10962 20.0 1
  187.07324 305.0 13
  188.0722 25.0 1
  188.08171 43.0 2
  189.77057 21.0 1
  193.06279 24.0 1
  193.0715 20.0 1
  194.06868 19.0 1
  195.08076 220.0 10
  196.04858 19.0 1
  196.08308 20.0 1
  198.05457 18.0 1
  208.04929 21.0 1
  209.3647 23.0 1
  211.02885 23.0 1
  211.0705 313.0 14
  211.07822 261.0 11
  212.07291 71.0 3
  213.05367 1594.0 70
  213.08995 1151.0 50
  213.96031 31.0 1
  214.05351 204.0 9
  214.06401 46.0 2
  214.09486 286.0 13
  214.11505 24.0 1
  215.07202 48.0 2
  227.06651 18.0 1
  227.07703 39.0 2
  229.07553 18.0 1
  237.05655 20.0 1
  238.68382 22.0 1
  239.0683 171.0 7
  239.08234 20.0 1
  240.07678 56.0 2
  255.0648 22836.0 999
  255.10913 170.0 7
//