ACCESSION: MSBNK-RIKEN-PR302457
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$SPLASH: splash10-000i-0394610000-5e79452d2b83b0307a0e
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  71.04556 41.0 41
  71.05138 104.0 104
  129.03587 57.0 57
  129.05498 67.0 67
  153.02025 124.0 124
  153.03308 29.0 29
  163.041 31.0 31
  163.04869 38.0 38
  179.03226 47.0 47
  191.02486 35.0 35
  195.03175 287.0 287
  196.02333 90.0 90
  203.03378 33.0 33
  207.01451 36.0 36
  219.01392 35.0 35
  219.03419 48.0 48
  229.05478 52.0 52
  245.05226 38.0 38
  246.04893 33.0 33
  257.04373 36.0 36
  261.03659 55.0 55
  261.05225 73.0 73
  263.04208 33.0 33
  263.05856 104.0 104
  265.06995 54.0 54
  283.06259 62.0 62
  287.05014 62.0 62
  289.04489 59.0 59
  289.06763 1000.0 999
  289.08859 145.0 145
  290.06381 85.0 85
  290.0827 231.0 231
  291.07693 41.0 41
  297.0701 36.0 36
  301.07162 81.0 81
  313.06052 59.0 59
  331.07724 161.0 161
  333.09933 36.0 36
  339.10406 41.0 41
  344.08475 36.0 36
  355.06638 35.0 35
  355.07883 76.0 76
  356.07547 47.0 47
  358.09384 29.0 29
  380.10092 71.0 71
  381.08749 35.0 35
  381.10461 135.0 135
  397.09128 97.0 97
  399.09192 78.0 78
  399.10312 76.0 76
  399.14142 67.0 67
  399.33829 35.0 35
  417.08972 41.0 41
  417.13321 33.0 33
  418.10925 38.0 38
  419.06912 43.0 43
  419.12936 40.0 40
  421.08374 36.0 36
  433.1037 149.0 149
  433.12677 35.0 35
  434.12115 50.0 50
  435.02438 47.0 47
  435.07303 55.0 55
  435.11496 130.0 130
  435.12906 154.0 154
  435.14966 93.0 93
  436.10794 40.0 40
  436.1333 123.0 123
  437.13089 88.0 88
  451.11166 31.0 31
  451.1333 173.0 173
  452.11496 29.0 29
  452.12753 29.0 29
  453.14661 41.0 41
  459.12424 35.0 35
  465.10928 35.0 35
  475.14124 31.0 31
  477.12021 29.0 29
  477.1427 33.0 33
  543.15991 50.0 50
  558.93915 29.0 29
  562.16693 47.0 47
  579.17584 29.0 29
  597.1344 60.0 60
  597.17389 64.0 64
  597.19202 159.0 159
//