ACCESSION: MSBNK-RIKEN-PR310488
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-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-1

CH$NAME: Eriodictyol-7-O-neohesperidoside
CH$COMPOUND_CLASS: Flavanone O-glycosides
CH$FORMULA: C₂₇H₃₂O₁₅
CH$EXACT_MASS: 596.538
CH$SMILES: CC1OC(OC2C(O)C(O)C(CO)OC2OC2=CC3=C(C(=O)CC(O3)C3=CC=C(O)C(O)=C3)C(O)=C2)C(O)C(O)C1O
CH$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 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 4.04
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 597.1814

PK$SPLASH: splash10-000i-0393610000-cb7cb86b916891d87baa
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  85.02448 49.0 52
  85.03149 29.0 31
  87.03378 17.0 18
  98.30947 18.0 19
  147.06351 22.0 24
  148.0677 28.0 30
  153.00842 27.0 29
  153.01782 108.0 115
  163.0312 23.0 25
  163.03952 61.0 65
  175.03822 27.0 29
  177.98369 49.0 52
  179.04295 31.0 33
  195.02606 155.0 166
  204.03871 39.0 42
  219.02382 40.0 43
  220.01585 18.0 19
  225.04718 29.0 31
  245.04207 21.0 22
  249.03561 25.0 27
  255.07976 17.0 18
  263.04984 22.0 24
  281.06168 79.0 84
  288.06314 35.0 37
  289.07135 935.0 999
  290.07919 138.0 147
  301.0528 27.0 29
  301.06744 44.0 47
  313.06784 37.0 40
  315.07053 18.0 19
  328.89587 20.0 21
  331.06082 48.0 51
  331.3537 28.0 30
  332.09576 72.0 77
  339.09958 24.0 26
  355.07999 60.0 64
  381.06924 33.0 35
  382.06778 42.0 45
  399.10287 57.0 61
  399.1207 74.0 79
  400.10303 27.0 29
  416.10876 40.0 43
  417.11096 114.0 122
  418.08444 22.0 24
  418.09683 27.0 29
  425.10437 32.0 34
  433.08997 47.0 50
  433.11575 51.0 54
  435.09546 25.0 27
  435.12262 77.0 82
  435.13583 138.0 147
  436.13861 77.0 82
  437.13419 24.0 26
  445.50171 22.0 24
  450.12103 20.0 21
  451.0816 20.0 21
  451.12418 204.0 218
  452.13806 19.0 20
  475.13736 37.0 40
  561.18219 18.0 19
  579.19775 27.0 29
  597.14648 17.0 18
  597.18713 119.0 127
//