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MassBank Record: PR309039

Flavanone base + 4O, 1Prenyl; LC-ESI-QTOF; MS2

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

ACCESSION: PR309039
RECORD_TITLE: Flavanone base + 4O, 1Prenyl; 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-3

CH$NAME: Flavanone base + 4O, 1Prenyl
CH$COMPOUND_CLASS: Prenylated flavanones
CH$FORMULA: C20H20O6
CH$EXACT_MASS: 356.374
CH$SMILES: O=C2C=3C(O)=CC(O)=CC=3(OC(C=1C=C(O)C(O)=C(C=1)CC=C(C)C)C2)
CH$IUPAC: InChI=1S/C20H20O6/c1-10(2)3-4-11-5-12(6-16(24)20(11)25)17-9-15(23)19-14(22)7-13(21)8-18(19)26-17/h3,5-8,17,21-22,24-25H,4,9H2,1-2H3
CH$LINK: INCHIKEY SFQIGPZCFNTPOD-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 7.76
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 355.1176

PK$SPLASH: splash10-0udi-0954000000-ea84126bb1ea0b22b612
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  65.00214 26.0 6
  83.01239 63.0 16
  91.88582 18.0 4
  107.01175 243.0 61
  108.01575 21.0 5
  110.0397 21.0 5
  110.6799 20.0 5
  111.90958 33.0 8
  125.02509 114.0 28
  125.09616 21.0 5
  126.02986 20.0 5
  148.03487 20.0 5
  148.05173 844.0 211
  149.05545 58.0 14
  151.00258 4003.0 999
  151.01823 19.0 5
  152.00208 166.0 41
  152.01521 23.0 6
  152.99533 18.0 4
  153.00516 86.0 21
  153.1757 18.0 4
  177.09172 39.0 10
  189.46198 18.0 4
  203.10594 2841.0 709
  204.108 308.0 77
  204.12352 23.0 6
  205.11671 25.0 6
  213.04878 18.0 4
  225.08801 18.0 4
  230.0939 18.0 4
  254.05968 21.0 5
  265.04773 20.0 5
  286.04971 20.0 5
  326.10773 18.0 4
  334.82755 20.0 5
  353.09909 21.0 5
  354.11374 43.0 11
  355.11584 2499.0 624
  355.14774 18.0 4
//

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