ACCESSION: MSBNK-RIKEN-PR309313
RECORD_TITLE: Sakuranetin; 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$NAME: Sakuranetin
CH$COMPOUND_CLASS: Flavanone O-glycosides
CH$FORMULA: C₁₆H₁₄O₅
CH$EXACT_MASS: 286.283
CH$SMILES: O=C2C=3C(O)=CC(OC)=CC=3(OC(C1=CC=C(O)C=C1)C2)
CH$IUPAC: InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3
CH$LINK: INCHIKEY DJOJDHGQRNZXQQ-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 7.42
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 285.07685

PK$SPLASH: splash10-014i-0920000000-d50696754a90502bbc41
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
  64.98038 18.0 2
  64.99902 47.0 6
  65.00199 83.0 11
  66.0808 20.0 3
  83.35368 22.0 3
  84.64342 25.0 3
  89.00055 156.0 20
  89.00754 39.0 5
  91.01357 22.0 3
  91.05358 48.0 6
  93.03363 654.0 86
  94.00443 120.0 16
  94.03984 24.0 3
  95.00631 20.0 3
  97.02832 414.0 54
  97.23977 20.0 3
  97.91455 24.0 3
  98.02868 44.0 6
  101.03317 49.0 6
  108.01913 26.0 3
  117.03415 18.0 2
  118.23937 18.0 2
  119.04796 6369.0 835
  119.07973 41.0 5
  119.7455 21.0 3
  120.053 739.0 97
  121.02557 466.0 61
  121.99457 52.0 7
  122.00107 156.0 20
  124.01198 25.0 3
  126.40738 18.0 2
  127.47251 18.0 2
  132.99797 28.0 4
  136.00735 20.0 3
  136.01772 60.0 8
  143.04568 27.0 4
  145.02089 90.0 12
  145.0276 103.0 14
  146.29831 19.0 2
  148.00954 25.0 3
  148.68452 23.0 3
  149.9942 506.0 66
  150.996 38.0 5
  151.00333 19.0 2
  151.01537 23.0 3
  151.03343 55.0 7
  158.31866 20.0 3
  162.1338 25.0 3
  163.03253 29.0 4
  164.01126 82.0 11
  165.01692 7622.0 999
  166.01802 573.0 75
  166.02608 178.0 23
  167.02283 100.0 13
  176.01146 38.0 5
  177.01257 48.0 6
  177.19075 18.0 2
  179.02415 18.0 2
  179.03241 91.0 12
  179.04111 105.0 14
  180.03128 47.0 6
  180.04257 33.0 4
  180.05067 28.0 4
  183.04063 22.0 3
  189.69179 30.0 4
  191.03381 184.0 24
  192.03204 47.0 6
  195.04163 26.0 3
  199.08081 28.0 4
  202.98909 41.0 5
  209.05281 31.0 4
  221.63646 20.0 3
  242.04796 41.0 5
  242.05852 32.0 4
  252.03447 18.0 2
  266.29056 21.0 3
  269.04111 110.0 14
  270.03223 20.0 3
  270.04553 116.0 15
  271.05197 31.0 4
  271.06122 31.0 4
  283.13409 25.0 3
  283.20688 49.0 6
  285.07446 5531.0 725
  285.10513 24.0 3
//