ACCESSION: MSBNK-RIKEN-PR302409
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: 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$SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C[C@H](OC3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
CH$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/t9-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
CH$LINK: INCHIKEY OBKKEZLIABHSGY-DOYQYKRZSA-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 4.043083
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 597.1813968

PK$SPLASH: splash10-000i-0393610000-50abf741fc013c58d1c6
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  85.02448 52.0 52
  85.03149 31.0 31
  87.03378 18.0 18
  98.30947 19.0 19
  147.06351 24.0 24
  148.0677 30.0 30
  153.00842 29.0 29
  153.01782 116.0 116
  163.0312 25.0 25
  163.03952 65.0 65
  175.03822 29.0 29
  177.98369 52.0 52
  179.04295 33.0 33
  195.02606 166.0 166
  204.03871 42.0 42
  219.02382 43.0 43
  220.01585 19.0 19
  225.04718 31.0 31
  245.04207 22.0 22
  249.03561 27.0 27
  255.07976 18.0 18
  263.04984 24.0 24
  281.06168 84.0 84
  288.06314 37.0 37
  289.07135 1000.0 999
  290.07919 148.0 148
  301.0528 29.0 29
  301.06744 47.0 47
  313.06784 40.0 40
  315.07053 19.0 19
  328.89587 21.0 21
  331.06082 51.0 51
  331.3537 30.0 30
  332.09576 77.0 77
  339.09958 26.0 26
  355.07999 64.0 64
  381.06924 35.0 35
  382.06778 45.0 45
  399.10287 61.0 61
  399.1207 79.0 79
  400.10303 29.0 29
  416.10876 43.0 43
  417.11096 122.0 122
  418.08444 24.0 24
  418.09683 29.0 29
  425.10437 34.0 34
  433.08997 50.0 50
  433.11575 55.0 55
  435.09546 27.0 27
  435.12262 82.0 82
  435.13583 148.0 148
  436.13861 82.0 82
  437.13419 26.0 26
  445.50171 24.0 24
  450.12103 21.0 21
  451.0816 21.0 21
  451.12418 218.0 218
  452.13806 20.0 20
  475.13736 40.0 40
  561.18219 19.0 19
  579.19775 29.0 29
  597.14648 18.0 18
  597.18713 127.0 127
//