ACCESSION: MSBNK-RIKEN-PR306186
RECORD_TITLE: Kaempferol-7-O-rhamnoside; 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$NAME: Kaempferol-7-O-rhamnoside
CH$COMPOUND_CLASS: Flavonoid-7-O-glycosides
CH$FORMULA: C₂₁H₂₀O₁₀
CH$EXACT_MASS: 432.381
CH$SMILES: CC1OC(OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C21H20O10/c1-8-15(24)17(26)19(28)21(29-8)30-11-6-12(23)14-13(7-11)31-20(18(27)16(14)25)9-2-4-10(22)5-3-9/h2-8,15,17,19,21-24,26-28H,1H3
CH$LINK: INCHIKEY HQNOUCSPWAGQND-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 NEGATIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 5.268567
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 431.09837034783

PK$SPLASH: splash10-0zfr-1920000000-269115f12f5a23985b69
PK$NUM_PEAK: 125
PK$PEAK: m/z int. rel.int.
  63.02176 181.0 181
  63.03506 18.0 18
  65.00022 79.0 79
  65.00468 20.0 20
  75.02512 29.0 29
  77.03707 34.0 34
  83.01377 234.0 234
  91.05323 13.0 13
  91.11716 15.0 15
  91.98823 15.0 15
  92.09796 20.0 20
  93.03246 23.0 23
  94.00199 53.0 53
  94.00929 36.0 36
  95.01261 116.0 116
  96.01667 13.0 13
  104.02267 32.0 32
  105.03438 119.0 119
  107.01119 614.0 613
  107.01543 210.0 210
  108.01574 112.0 112
  108.02218 56.0 56
  108.78328 14.0 14
  108.98792 13.0 13
  109.02216 13.0 13
  109.13203 29.0 29
  115.05377 14.0 14
  115.05841 15.0 15
  119.01199 13.0 13
  119.04773 85.0 85
  120.0147 15.0 15
  120.02375 39.0 39
  122.00052 29.0 29
  123.00568 36.0 36
  125.02225 36.0 36
  126.02291 16.0 16
  129.02927 14.0 14
  129.0386 17.0 17
  130.04021 18.0 18
  132.01675 165.0 165
  132.02757 42.0 42
  133.02553 46.0 46
  133.03258 32.0 32
  133.67599 18.0 18
  136.01747 22.0 22
  136.02332 30.0 30
  137.01395 23.0 23
  137.01976 22.0 22
  139.14964 16.0 16
  142.04085 41.0 41
  143.04803 294.0 294
  144.04984 32.0 32
  145.02948 130.0 130
  145.0661 25.0 25
  146.03232 46.0 46
  146.07224 15.0 15
  147.04015 32.0 32
  147.04688 19.0 19
  148.04144 17.0 17
  151.00166 1000.0 999
  152.00446 27.0 27
  153.02124 38.0 38
  156.05534 27.0 27
  157.02417 13.0 13
  157.06219 60.0 60
  157.07585 18.0 18
  159.04602 18.0 18
  161.05556 48.0 48
  161.06384 23.0 23
  162.05754 15.0 15
  163.0036 102.0 102
  164.00902 217.0 217
  164.01917 30.0 30
  165.01941 17.0 17
  167.04343 14.0 14
  167.05435 49.0 49
  168.0578 13.0 13
  170.04146 16.0 16
  171.04346 71.0 71
  172.04437 47.0 47
  173.0199 14.0 14
  173.05736 18.0 18
  182.03572 16.0 16
  183.04784 17.0 17
  184.05336 46.0 46
  184.06458 18.0 18
  185.05756 130.0 130
  185.06392 54.0 54
  186.06332 90.0 90
  187.03845 15.0 15
  190.99561 20.0 20
  192.35576 15.0 15
  195.04604 34.0 34
  197.05019 15.0 15
  198.02449 18.0 18
  199.04015 18.0 18
  200.04434 18.0 18
  200.05339 29.0 29
  201.05106 23.0 23
  209.0329 13.0 13
  211.03618 122.0 122
  212.04507 29.0 29
  213.05322 74.0 74
  214.05972 34.0 34
  215.03401 14.0 14
  217.04132 16.0 16
  227.03455 133.0 133
  229.05501 143.0 143
  230.04903 17.0 17
  239.0388 36.0 36
  240.04478 66.0 66
  241.03825 30.0 30
  241.04909 13.0 13
  255.02295 104.0 104
  255.03955 23.0 23
  256.01895 13.0 13
  257.04816 14.0 14
  259.04431 14.0 14
  259.73874 15.0 15
  267.02451 18.0 18
  282.01089 16.0 16
  283.02957 21.0 21
  284.03677 29.0 29
  285.02844 44.0 44
  285.04156 15.0 15
//