ACCESSION: MSBNK-RIKEN-PR302600
RECORD_TITLE: Naringenin-7-O-rutinoside; 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$NAME: Naringenin-7-O-rutinoside
CH$COMPOUND_CLASS: Flavonoid-7-O-glycosides
CH$FORMULA: C₂₇H₃₂O₁₄
CH$EXACT_MASS: 580.539
CH$SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC(O)=C4C(=O)C[C@H](OC4=C3)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
CH$IUPAC: InChI=1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1
CH$LINK: INCHIKEY HXTFHSYLYXVTHC-AJHDJQPGSA-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 4.2816
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 581.1864822

PK$SPLASH: splash10-00di-0191410000-042034ce067096335751
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  71.05235 59.0 59
  85.02859 61.0 61
  85.03661 20.0 20
  98.96841 17.0 17
  129.05083 51.0 51
  129.0584 60.0 60
  147.06039 21.0 21
  147.07172 18.0 18
  153.01767 207.0 207
  195.02925 27.0 27
  195.04269 28.0 28
  218.8988 19.0 19
  219.02902 57.0 57
  245.04843 20.0 20
  263.03439 49.0 49
  263.05484 61.0 61
  263.06808 52.0 52
  271.03339 21.0 21
  271.0488 114.0 114
  271.07077 151.0 151
  272.05676 47.0 47
  272.06873 122.0 122
  273.0386 57.0 57
  273.06641 231.0 231
  273.07877 1000.0 999
  274.03998 24.0 24
  274.08102 215.0 215
  274.09705 28.0 28
  275.08426 30.0 30
  276.073 21.0 21
  281.07108 79.0 79
  281.83789 20.0 20
  297.08322 28.0 28
  315.08426 50.0 50
  315.09723 35.0 35
  339.07718 22.0 22
  340.07278 33.0 33
  340.10651 33.0 33
  351.09595 20.0 20
  365.10068 18.0 18
  383.08264 20.0 20
  383.10181 49.0 49
  383.12363 122.0 122
  384.11249 41.0 41
  385.13797 20.0 20
  399.09744 26.0 26
  399.12247 21.0 21
  400.1123 32.0 32
  401.10434 56.0 56
  401.1196 85.0 85
  401.14029 20.0 20
  402.13446 74.0 74
  417.11163 59.0 59
  418.14346 20.0 20
  419.0463 20.0 20
  419.12927 316.0 316
  419.14575 115.0 115
  420.1394 18.0 18
  423.10416 27.0 27
  428.63223 24.0 24
  433.07227 20.0 20
  433.11664 169.0 169
  433.13821 19.0 19
  434.12701 36.0 36
  435.1185 44.0 44
  435.13373 104.0 104
  436.1192 23.0 23
  443.13449 17.0 17
  461.13364 38.0 38
  528.15961 18.0 18
  545.1579 23.0 23
  579.1781 52.0 52
  580.1731 25.0 25
  581.18323 281.0 281
  581.2041 46.0 46
//