ACCESSION: MSBNK-RIKEN-PR302433
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$SPLASH: splash10-000i-0294620000-e7970a205e5b06e81a7a
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  85.02903 32.0 32
  124.28357 26.0 26
  127.03845 37.0 37
  129.05046 41.0 41
  129.06142 58.0 58
  147.07016 118.0 118
  148.07269 46.0 46
  153.01836 90.0 90
  154.01357 43.0 43
  179.03217 43.0 43
  215.03831 47.0 47
  217.04355 28.0 28
  219.02718 28.0 28
  245.05751 38.0 38
  261.04919 31.0 31
  263.06195 46.0 46
  281.07007 29.0 29
  287.04398 32.0 32
  287.06293 28.0 28
  289.05383 31.0 31
  289.07187 1000.0 999
  290.05649 29.0 29
  290.06985 47.0 47
  290.08456 158.0 158
  291.07138 26.0 26
  309.08099 46.0 46
  313.03043 28.0 28
  331.06348 35.0 35
  331.08344 60.0 60
  331.09616 31.0 31
  332.08963 31.0 31
  333.08762 32.0 32
  334.08954 57.0 57
  355.05338 35.0 35
  355.07547 28.0 28
  356.08566 107.0 107
  356.10162 60.0 60
  381.10037 26.0 26
  393.25827 28.0 28
  397.07739 37.0 37
  399.09531 35.0 35
  399.10443 84.0 84
  416.10526 51.0 51
  417.12302 133.0 133
  421.09109 40.0 40
  433.12332 46.0 46
  435.12823 306.0 306
  451.12137 245.0 245
  451.14218 41.0 41
  452.117 93.0 93
  452.1456 35.0 35
  453.12112 35.0 35
  477.14233 112.0 112
  477.15286 63.0 63
  498.10553 31.0 31
  580.17059 69.0 69
  581.19647 35.0 35
  597.13635 51.0 51
  597.1701 121.0 121
  597.20044 194.0 194
//