ACCESSION: MSBNK-RIKEN-PR302421
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$SPLASH: splash10-000i-0293100000-03b61f3404c2a1a22c5b
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  57.03545 53.0 53
  71.04694 22.0 22
  85.02906 28.0 28
  117.05447 27.0 27
  129.05656 97.0 97
  153.01244 22.0 22
  153.01999 25.0 25
  163.03143 86.0 86
  163.04047 24.0 24
  164.0374 30.0 30
  165.0174 37.0 37
  167.34955 41.0 41
  184.69342 42.0 42
  195.01389 32.0 32
  195.02708 81.0 81
  196.03557 28.0 28
  215.07083 27.0 27
  218.00275 27.0 27
  219.02817 114.0 114
  234.29385 24.0 24
  245.05254 25.0 25
  263.05435 25.0 25
  263.07129 24.0 24
  264.03223 23.0 23
  264.05789 52.0 52
  279.0459 37.0 37
  280.06161 23.0 23
  281.0585 44.0 44
  287.03488 25.0 25
  287.04895 33.0 33
  289.05328 118.0 118
  289.07339 1000.0 999
  289.10074 46.0 46
  289.93979 22.0 22
  290.05521 34.0 34
  290.08731 23.0 23
  297.0563 24.0 24
  301.07379 32.0 32
  302.05292 25.0 25
  302.08502 33.0 33
  313.06662 104.0 104
  355.01328 22.0 22
  355.08725 77.0 77
  367.05383 32.0 32
  371.05942 44.0 44
  379.07932 94.0 94
  381.0957 265.0 265
  386.11627 32.0 32
  398.08356 23.0 23
  400.13647 22.0 22
  411.11877 51.0 51
  411.99368 32.0 32
  415.09131 72.0 72
  425.10596 66.0 66
  455.09714 27.0 27
//