ACCESSION: MSBNK-RIKEN-PR302445
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$SPLASH: splash10-000i-0292000000-233772d483715ef31cce
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  71.05222 30.0 30
  85.02969 69.0 69
  85.03275 30.0 30
  97.03289 37.0 37
  99.04246 62.0 62
  129.04619 60.0 60
  129.05275 178.0 178
  130.05722 63.0 63
  136.99747 65.0 65
  137.5632 35.0 35
  153.00739 42.0 42
  153.01645 97.0 97
  163.03786 146.0 146
  177.01598 30.0 30
  195.02892 247.0 247
  219.02831 402.0 402
  220.04153 39.0 39
  229.01682 42.0 42
  233.04538 62.0 62
  245.03777 69.0 69
  245.06555 39.0 39
  247.05624 32.0 32
  249.17801 46.0 46
  253.0502 46.0 46
  263.06351 132.0 132
  264.06439 35.0 35
  273.05099 48.0 48
  279.06271 32.0 32
  281.02051 34.0 34
  281.06445 63.0 63
  287.0517 46.0 46
  289.0289 32.0 32
  289.05869 384.0 384
  289.07074 1000.0 999
  290.04819 30.0 30
  290.07007 275.0 275
  291.05859 78.0 78
  291.08383 46.0 46
  292.74829 41.0 41
  297.04904 37.0 37
  299.08737 42.0 42
  301.06485 76.0 76
  301.07608 176.0 176
  302.0799 49.0 49
  331.09485 49.0 49
  355.01077 69.0 69
  355.06323 30.0 30
  355.08646 143.0 143
  356.08594 37.0 37
  356.39899 51.0 51
  367.09335 69.0 69
  379.07281 120.0 120
  381.09436 74.0 74
  436.1113 53.0 53
//