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MassBank Record: MSBNK-RIKEN-PR310487

Naringin; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN-PR310487
RECORD_TITLE: Naringin; 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$NAME: Naringin
CH$COMPOUND_CLASS: Flavanone O-glycosides
CH$FORMULA: C27H32O14
CH$EXACT_MASS: 580.539
CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O
CH$IUPAC: InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
CH$LINK: INCHIKEY DFPMSGMNTNDNHN-ZPHOTFPESA-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 4.38
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 581.18648

PK$SPLASH: splash10-00di-0291310000-a66d2db0844e5bce7898
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
  71.0488 37.0 18
  85.02834 80.0 39
  127.04092 18.0 9
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  147.04013 48.0 23
  147.06003 17.0 8
  147.06998 19.0 9
  148.04814 20.0 10
  153.01665 247.0 121
  153.02721 85.0 42
  154.01434 25.0 12
  165.01387 21.0 10
  195.01372 18.0 9
  195.03232 230.0 113
  195.04451 25.0 12
  196.03038 40.0 20
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  219.0155 81.0 40
  219.03087 40.0 20
  219.04922 36.0 18
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  231.08287 19.0 9
  232.02452 25.0 12
  235.06656 39.0 19
  237.03102 19.0 9
  243.02702 26.0 13
  243.06766 20.0 10
  244.04472 24.0 12
  245.04004 17.0 8
  245.0498 20.0 10
  249.04507 18.0 9
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  261.0433 22.0 11
  263.05496 43.0 21
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  369.09579 21.0 10
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  420.13419 26.0 13
  420.1442 58.0 28
  425.11789 21.0 10
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  435.34 32.0 16
  436.12839 20.0 10
  436.1423 27.0 13
  437.12537 33.0 16
  437.15027 43.0 21
  441.0954 21.0 10
  443.13931 17.0 8
  459.13834 18.0 9
  461.14316 43.0 21
  498.14127 18.0 9
  528.16541 17.0 8
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  545.1601 22.0 11
  545.18781 18.0 9
  546.16779 17.0 8
  564.17554 17.0 8
  565.18201 17.0 8
  566.18304 18.0 9
  579.19086 19.0 9
  580.17352 127.0 62
  581.15222 19.0 9
  581.18732 183.0 90
//

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