ACCESSION: MSBNK-RIKEN-PR302415
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$SPLASH: splash10-000b-0042890000-e7f1c5bc5a6357429822
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  69.02962 45.0 45
  129.05859 55.0 55
  147.05946 59.0 59
  274.54565 31.0 31
  281.0571 48.0 48
  281.06863 38.0 38
  287.05807 27.0 27
  288.66589 21.0 21
  289.0517 71.0 71
  289.07025 423.0 423
  290.06332 21.0 21
  290.07788 63.0 63
  291.07837 60.0 60
  309.11649 20.0 20
  309.12753 36.0 36
  311.12717 22.0 22
  331.07281 98.0 98
  331.08597 50.0 50
  332.07764 110.0 110
  334.93219 22.0 22
  390.88776 23.0 23
  395.14911 22.0 22
  395.66071 21.0 21
  405.07031 20.0 20
  405.74652 27.0 27
  415.12244 20.0 20
  417.11526 119.0 119
  418.11536 37.0 37
  433.09894 187.0 187
  434.11227 24.0 24
  435.08005 93.0 93
  435.11722 178.0 178
  435.13379 192.0 192
  436.10117 24.0 24
  436.12726 160.0 160
  436.15375 31.0 31
  437.13531 30.0 30
  437.61758 33.0 33
  438.12076 24.0 24
  451.08746 48.0 48
  451.12766 120.0 120
  452.1268 66.0 66
  457.12051 35.0 35
  467.02179 31.0 31
  475.12875 21.0 21
  478.14365 60.0 60
  493.11118 31.0 31
  495.5845 21.0 21
  517.11017 24.0 24
  561.10986 23.0 23
  561.16107 65.0 65
  562.16492 21.0 21
  580.17322 24.0 24
  597.08569 31.0 31
  597.14111 102.0 102
  597.17578 1000.0 999
  597.20276 380.0 380
//