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MassBank Record: PR303741

Naringin; LC-ESI-QTOF; MS2

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

ACCESSION: PR303741
RECORD_TITLE: Naringin; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
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: registered in RIKEN PlaSMA

CH$NAME: Naringin
CH$COMPOUND_CLASS: Flavonoid-7-O-glycosides
CH$FORMULA: C27H32O14
CH$EXACT_MASS: 580.539
CH$SMILES: CC1OC(OC2C(O)C(O)C(CO)OC2OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O
CH$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
CH$LINK: INCHIKEY DFPMSGMNTNDNHN-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 4.377234
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 581.1864822

PK$SPLASH: splash10-0udj-1930000000-ffc936bf29aa83974980
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  69.03569 17.0 17
  70.29477 16.0 16
  71.04372 28.0 28
  71.04832 89.0 89
  72.05388 20.0 20
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  85.02985 167.0 167
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  97.02638 19.0 19
  99.04344 24.0 24
  107.04839 42.0 42
  109.02638 42.0 42
  111.00634 25.0 25
  119.04825 49.0 49
  121.0238 73.0 73
  123.04695 18.0 18
  125.05705 18.0 18
  129.0542 16.0 16
  129.05948 17.0 17
  135.04224 33.0 33
  135.0542 17.0 17
  147.03851 202.0 202
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  151.03899 30.0 30
  152.983 24.0 24
  152.99814 18.0 18
  153.01697 1000.0 999
  153.02365 250.0 250
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  161.0305 24.0 24
  165.00366 17.0 17
  165.01474 43.0 43
  165.0226 56.0 56
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  185.01527 26.0 26
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  195.04034 26.0 26
  195.99803 16.0 16
  200.04739 17.0 17
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  219.02582 93.0 93
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  220.03566 18.0 18
  231.0312 58.0 58
  231.04915 19.0 19
  243.03047 24.0 24
  245.04605 63.0 63
  245.05922 16.0 16
  246.04262 37.0 37
  261.04651 21.0 21
  271.03488 35.0 35
  271.05841 146.0 146
  271.07248 45.0 45
  272.06479 130.0 130
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  273.02542 23.0 23
  273.06369 64.0 64
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  273.86188 17.0 17
  274.08173 43.0 43
  275.06244 19.0 19
  312.09836 17.0 17
//

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