ACCESSION: MSBNK-RIKEN-PR302582
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$SPLASH: splash10-01c0-0020940000-50893faada4e663868ec
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  127.04173 54.0 54
  127.55173 25.0 25
  129.04585 37.0 37
  147.07161 35.0 35
  255.42645 44.0 44
  256.08746 57.0 57
  263.02515 38.0 38
  272.95166 47.0 47
  273.04642 39.0 39
  273.07465 472.0 472
  274.07266 69.0 69
  274.08435 235.0 235
  285.2262 31.0 31
  309.13327 37.0 37
  315.08469 175.0 175
  316.08698 31.0 31
  340.10654 29.0 29
  383.11615 39.0 39
  384.12192 35.0 35
  401.11807 272.0 272
  401.13843 86.0 86
  402.13306 37.0 37
  417.12247 155.0 155
  418.11887 42.0 42
  418.13187 67.0 67
  419.01071 37.0 37
  419.11966 801.0 800
  419.14041 1000.0 999
  420.12473 278.0 278
  420.14587 86.0 86
  421.11682 41.0 41
  421.13419 92.0 92
  433.10736 31.0 31
  434.51453 29.0 29
  435.11517 234.0 234
  435.134 437.0 437
  436.08972 37.0 37
  436.14062 193.0 193
  437.12283 70.0 70
  441.14859 34.0 34
  443.14282 29.0 29
  459.1217 89.0 89
  459.13419 193.0 193
  483.11954 25.0 25
  497.15814 26.0 26
  528.19104 70.0 70
  545.14203 44.0 44
  545.16071 31.0 31
  579.1875 37.0 37
  580.17529 108.0 108
  581.1026 25.0 25
  581.13727 50.0 50
  581.16217 275.0 275
  581.17633 519.0 518
  581.20264 885.0 884
//