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MassBank Record: PR308047

Phillyrin; LC-ESI-QTOF; MS2

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

ACCESSION: PR308047
RECORD_TITLE: Phillyrin; 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$NAME: Phillyrin
CH$COMPOUND_CLASS: Lignan glycosides
CH$FORMULA: C27H34O11
CH$EXACT_MASS: 534.558
CH$SMILES: COC1=C(OC)C=C(C=C1)C1OCC2C1COC2C1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C=C1
CH$IUPAC: InChI=1S/C27H34O11/c1-32-17-6-4-13(8-19(17)33-2)25-15-11-36-26(16(15)12-35-25)14-5-7-18(20(9-14)34-3)37-27-24(31)23(30)22(29)21(10-28)38-27/h4-9,15-16,21-31H,10-12H2,1-3H3
CH$LINK: INCHIKEY KFFCKOBAHMGTMW-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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 5.128117
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$FOCUSED_ION: PRECURSOR_M/Z 579.20831475183

PK$SPLASH: splash10-0a4i-0509000000-49c3762e3cf55ae68806
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  121.02759 507.0 506
  121.41154 16.0 16
  122.03017 28.0 28
  122.03617 25.0 25
  123.03962 20.0 20
  133.03465 30.0 30
  134.03586 38.0 38
  135.04546 43.0 43
  136.05222 17.0 17
  150.03166 16.0 16
  159.0392 20.0 20
  160.04994 26.0 26
  161.02094 25.0 25
  163.04005 53.0 53
  176.04396 18.0 18
  189.05692 24.0 24
  219.05006 24.0 24
  219.07652 17.0 17
  225.1881 16.0 16
  241.0869 16.0 16
  249.28061 18.0 18
  255.07645 22.0 22
  256.06534 20.0 20
  280.08389 17.0 17
  308.06152 19.0 19
  312.83267 21.0 21
  328.13388 17.0 17
  356.12555 1000.0 999
  356.16608 16.0 16
  357.12546 292.0 292
  358.14227 46.0 46
  372.16028 16.0 16
  533.43359 23.0 23
//

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