ACCESSION: MSBNK-RIKEN-PR311001
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 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 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 287.0914

PK$SPLASH: splash10-00kr-0980000000-e763e903ba34af856d7d
PK$NUM_PEAK: 111
PK$PEAK: m/z int. rel.int.
  53.03491 29.0 2
  55.05187 23.0 1
  65.03543 31.0 2
  65.04372 39.0 2
  66.04705 36.0 2
  66.65204 23.0 1
  67.01853 167.0 9
  67.05291 25.0 1
  77.04142 21.0 1
  79.0174 28.0 2
  81.06863 18.0 1
  83.01065 33.0 2
  91.05169 271.0 15
  91.05923 116.0 6
  92.05861 52.0 3
  94.03834 45.0 2
  95.05056 81.0 4
  96.02253 86.0 5
  96.05027 17.0 1
  97.025 23.0 1
  99.03944 15.0 1
  99.04629 60.0 3
  106.55435 45.0 2
  107.04619 122.0 7
  107.05416 34.0 2
  109.06562 17.0 1
  111.04248 326.0 18
  112.04971 21.0 1
  114.80871 34.0 2
  118.55386 28.0 2
  119.02991 39.0 2
  119.04813 1388.0 76
  119.06516 18.0 1
  120.0439 23.0 1
  120.05378 35.0 2
  121.02952 32.0 2
  121.05449 21.0 1
  123.00953 27.0 1
  123.04234 278.0 15
  124.01369 20.0 1
  125.01736 35.0 2
  132.99947 24.0 1
  137.05637 46.0 3
  138.0267 42.0 2
  139.03789 41.0 2
  147.01903 28.0 2
  147.04451 5163.0 283
  148.02806 18.0 1
  148.03519 61.0 3
  148.04791 552.0 30
  149.04395 39.0 2
  152.00061 40.0 2
  152.01053 95.0 5
  153.01791 18.0 1
  158.07195 21.0 1
  163.85419 25.0 1
  165.05589 157.0 9
  165.07494 31.0 2
  166.44803 17.0 1
  166.71275 18.0 1
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  167.03389 10336.0 567
  168.03722 1161.0 64
  169.0412 140.0 8
  169.06046 54.0 3
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  181.06602 149.0 8
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  190.04994 47.0 3
  192.00037 18.0 1
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  286.09207 25.0 1
  286.76599 24.0 1
  287.05417 98.0 5
  287.09332 18208.0 999
  287.14273 234.0 13
  287.18567 17.0 1
//