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MassBank Record: PR302048

Naringenin; LC-ESI-QTOF; MS2

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

ACCESSION: PR302048
RECORD_TITLE: Naringenin; 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$NAME: Naringenin
CH$COMPOUND_CLASS: Flavanones
CH$FORMULA: C15H12O5
CH$EXACT_MASS: 272.256
CH$SMILES: OC1=CC=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1
CH$IUPAC: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1
CH$LINK: INCHIKEY FTVWIRXFELQLPI-ZDUSSCGKSA-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 5.946617
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 273.0757499

PK$SPLASH: splash10-0f6x-9800000000-f5964de2b9206fddc426
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  55.0032 44.0 44
  56.02417 39.0 39
  65.03588 50.0 50
  67.01715 91.0 91
  67.02216 55.0 55
  68.99514 103.0 103
  69.00076 101.0 101
  69.0333 46.0 46
  70.03278 28.0 28
  70.03799 34.0 34
  77.03569 68.0 68
  79.05437 34.0 34
  80.0198 70.0 70
  91.04276 54.0 54
  91.05356 1000.0 999
  92.05898 80.0 80
  93.03425 33.0 33
  101.03697 57.0 57
  111.00428 59.0 59
  119.04713 130.0 130
  119.05634 101.0 101
  120.05179 186.0 186
  123.44233 41.0 41
  127.04018 34.0 34
  128.06212 86.0 86
  139.0547 65.0 65
  147.04329 39.0 39
  147.05214 33.0 33
  152.05981 75.0 75
  152.97404 64.0 64
  152.99858 49.0 49
  153.0182 531.0 530
  154.02489 49.0 49
  156.00668 33.0 33
  162.04239 93.0 93
  163.05762 55.0 55
  273.07025 36.0 36
  273.08292 29.0 29
//

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