ACCESSION: MSBNK-RIKEN-PR310486
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: Annotation level-1

CH$NAME: Naringenin-7-O-rutinoside
CH$COMPOUND_CLASS: Flavanone O-glycosides
CH$FORMULA: C₂₇H₃₂O₁₄
CH$EXACT_MASS: 580.539
CH$SMILES: CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(O4)C4=CC=C(O)C=C4)C(O)=C3)C(O)C(O)C2O)C(O)C(O)C1O
CH$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
CH$LINK: INCHIKEY HXTFHSYLYXVTHC-UHFFFAOYSA-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 4.28
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 581.18648

PK$SPLASH: splash10-00di-0393410000-48e1f5977e68b37e7157
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
  71.04717 52.0 44
  83.05061 25.0 21
  85.02271 17.0 14
  85.03401 39.0 33
  86.02389 28.0 24
  127.03576 49.0 41
  129.04646 27.0 23
  129.05301 72.0 60
  129.0591 39.0 33
  130.0495 28.0 24
  145.05119 86.0 72
  146.06079 33.0 28
  147.06628 20.0 17
  148.05476 29.0 24
  153.01558 114.0 96
  161.04942 17.0 14
  177.05679 36.0 30
  191.02954 58.0 49
  195.02567 118.0 99
  196.03142 23.0 19
  201.05605 38.0 32
  219.0188 25.0 21
  220.02618 52.0 44
  231.0928 17.0 14
  233.04097 44.0 37
  235.04836 18.0 15
  245.04224 74.0 62
  263.03537 21.0 18
  263.04504 77.0 65
  263.06067 47.0 39
  271.03604 24.0 20
  271.05197 83.0 70
  272.06403 74.0 62
  273.03546 19.0 16
  273.07526 1189.0 999
  274.07462 255.0 214
  274.08847 49.0 41
  275.08081 18.0 15
  281.06821 24.0 20
  285.03128 27.0 23
  289.08136 19.0 16
  297.06714 18.0 15
  298.07504 34.0 29
  309.13327 28.0 24
  309.62283 27.0 23
  313.08176 32.0 27
  315.08472 91.0 76
  315.09796 24.0 20
  323.08084 36.0 30
  323.09177 21.0 18
  339.07861 23.0 19
  340.04965 27.0 23
  365.09357 88.0 74
  369.11209 28.0 24
  381.10449 20.0 17
  383.09439 42.0 35
  383.11658 193.0 162
  384.10919 26.0 22
  386.54773 19.0 16
  390.9826 22.0 18
  393.05212 23.0 19
  400.12128 25.0 21
  401.11389 43.0 36
  401.13373 20.0 17
  402.12576 21.0 18
  417.10788 20.0 17
  417.12589 54.0 45
  417.14987 17.0 14
  419.11029 82.0 69
  419.14291 272.0 229
  420.13821 67.0 56
  421.10641 26.0 22
  421.1384 25.0 21
  421.15503 28.0 24
  426.11963 50.0 42
  433.08939 18.0 15
  433.10544 19.0 16
  434.10779 51.0 43
  434.96475 23.0 19
  435.07098 17.0 14
  435.08395 22.0 18
  435.10373 66.0 55
  435.13461 108.0 91
  436.12509 48.0 40
  450.13702 28.0 24
  461.13907 22.0 18
  547.17908 24.0 20
  579.20563 18.0 15
  580.12854 33.0 28
  581.1618 85.0 71
  581.18109 217.0 182
//