ACCESSION: MSBNK-RIKEN-PR308794
RECORD_TITLE: Naringenin-7-O-rutinoside; 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$NAME: Naringenin-7-O-rutinoside
CH$COMPOUND_CLASS: Flavanone O-glycosides
CH$FORMULA: C₂₇H₃₂O₁₄
CH$EXACT_MASS: 580.539
CH$SMILES: CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(O4)C4=CC=C(O)C=C4)C(O)=C3)C(O)C(O)C2O)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3
CH$LINK: INCHIKEY HXTFHSYLYXVTHC-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 4.29
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 579.17193

PK$SPLASH: splash10-00di-0290020000-e191dfd68c572cf4e44e
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
  59.1624 20.0 1
  83.01453 18.0 1
  93.02887 38.0 2
  93.03452 18.0 1
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  107.00612 23.0 1
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  119.0484 413.0 23
  120.02148 22.0 1
  121.02702 51.0 3
  125.02359 45.0 3
  126.02094 19.0 1
  127.85558 24.0 1
  128.38925 27.0 2
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  136.81551 20.0 1
  143.04437 25.0 1
  143.0527 50.0 3
  145.03255 111.0 6
  147.325 46.0 3
  150.97884 26.0 1
  151.00262 2764.0 157
  151.02553 71.0 4
  152.00598 253.0 14
  161.05196 54.0 3
  164.0036 39.0 2
  165.01569 188.0 11
  165.02562 27.0 2
  175.00185 241.0 14
  176.00357 68.0 4
  177.01649 338.0 19
  179.00456 20.0 1
  179.0303 26.0 1
  180.03761 20.0 1
  183.07716 21.0 1
  185.0574 69.0 4
  185.06981 18.0 1
  187.03793 52.0 3
  187.05907 18.0 1
  189.06021 60.0 3
  189.36833 22.0 1
  191.03488 20.0 1
  193.01454 229.0 13
  194.01085 27.0 2
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  216.99976 23.0 1
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  271.05911 17635.0 999
  271.93768 18.0 1
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  579.16992 6984.0 396
//