ACCESSION: MSBNK-RIKEN-PR302558
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$SPLASH: splash10-0159-0021940000-bebb218e74b6c20095dc
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  129.05885 42.0 42
  145.0426 25.0 25
  256.08673 34.0 34
  273.07193 235.0 235
  273.08127 214.0 214
  273.0932 114.0 114
  274.07513 92.0 92
  274.09048 65.0 65
  275.0813 24.0 24
  297.10278 41.0 41
  303.95447 36.0 36
  309.12955 23.0 23
  310.76492 20.0 20
  315.07721 151.0 151
  315.09775 20.0 20
  316.09302 54.0 54
  339.06018 47.0 47
  339.07471 38.0 38
  383.03217 35.0 35
  383.06924 24.0 24
  383.108 61.0 61
  383.12631 22.0 22
  401.1127 116.0 116
  401.12631 50.0 50
  401.14667 41.0 41
  402.12726 62.0 62
  403.12656 53.0 53
  417.1153 77.0 77
  417.13367 22.0 22
  418.11975 25.0 25
  419.03638 32.0 32
  419.06995 20.0 20
  419.08243 26.0 26
  419.10986 134.0 134
  419.13492 1000.0 999
  419.15604 240.0 240
  419.42188 20.0 20
  420.12302 93.0 93
  420.14545 113.0 113
  422.44965 22.0 22
  425.08966 20.0 20
  433.10062 24.0 24
  434.108 24.0 24
  435.1235 386.0 386
  435.13736 272.0 272
  436.12506 30.0 30
  436.13831 53.0 53
  436.15891 26.0 26
  437.39368 24.0 24
  443.12653 23.0 23
  448.54355 22.0 22
  461.13791 24.0 24
  466.16089 29.0 29
  478.14331 42.0 42
  527.13751 34.0 34
  527.17426 29.0 29
  528.16327 31.0 31
  529.16571 48.0 48
  546.17267 24.0 24
  563.1579 28.0 28
  563.18384 24.0 24
  579.16479 24.0 24
  580.15808 73.0 73
  581.16748 493.0 493
  581.1922 672.0 671
  581.23694 24.0 24
//