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MassBank Record: PR306090

Eriodictyol-7-O-neohesperidoside; LC-ESI-QTOF; MS2

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

ACCESSION: PR306090
RECORD_TITLE: Eriodictyol-7-O-neohesperidoside; 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$NAME: Eriodictyol-7-O-neohesperidoside
CH$COMPOUND_CLASS: Flavonoid-7-O-glycosides
CH$FORMULA: C27H32O15
CH$EXACT_MASS: 596.538
CH$SMILES: CC1OC(OC2C(O)C(O)C(CO)OC2OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3
CH$LINK: INCHIKEY OBKKEZLIABHSGY-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 4.035367
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 595.16684384783

PK$SPLASH: splash10-0udr-0920100000-6e75908d2ac0362a4978
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  71.0135 5.0 5
  107.01254 12.0 12
  109.02784 11.0 11
  125.02042 13.0 13
  135.04395 309.0 309
  136.04536 31.0 31
  151.00227 1000.0 999
  152.00594 67.0 67
  153.00249 11.0 11
  161.02113 25.0 25
  174.99989 43.0 43
  175.0092 17.0 17
  177.02267 21.0 21
  193.01317 106.0 106
  194.01443 17.0 17
  194.02406 10.0 10
  201.0161 7.0 7
  205.01218 42.0 42
  217.01398 22.0 22
  235.02426 138.0 138
  236.02827 14.0 14
  242.05946 6.0 6
  253.04109 11.0 11
  258.05499 7.0 7
  269.04315 21.0 21
  277.03568 14.0 14
  284.02563 7.0 7
  285.04169 16.0 16
  286.04089 15.0 15
  287.05426 102.0 102
  288.0607 18.0 18
  295.0466 11.0 11
  297.06229 12.0 12
  329.06735 6.0 6
  339.07446 79.0 79
  340.07712 16.0 16
  357.07468 10.0 10
  357.08865 26.0 26
  358.08115 8.0 8
  441.10959 12.0 12
  459.11313 239.0 239
  460.11728 87.0 87
  461.11441 11.0 11
  461.13718 7.0 7
  593.16296 9.0 9
  595.14789 9.0 9
  595.17609 41.0 41
//

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