ACCESSION: MSBNK-RIKEN-PR309249
RECORD_TITLE: Kaempferol 3-O-sophoroside; 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$NAME: Kaempferol 3-O-sophoroside
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C₂₇H₃₀O₁₆
CH$EXACT_MASS: 610.521
CH$SMILES: O=C3C(OC2OC(CO)C(O)C(O)C2(OC1OC(CO)C(O)C(O)C1(O)))=C(OC=4C=C(O)C=C(O)C3=4)C5=CC=C(O)C=C5
CH$IUPAC: InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2
CH$LINK: INCHIKEY LKZDFKLGDGSGEO-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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 3.79
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 609.14611

PK$SPLASH: splash10-0a4i-0090007000-c2c3fe0ad7d6ec92b5ae
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
  51.07804 24.0 2
  73.02779 21.0 2
  101.02148 21.0 2
  107.01662 22.0 2
  119.03078 29.0 3
  124.73695 24.0 2
  150.99927 126.0 12
  152.00887 52.0 5
  163.00772 20.0 2
  164.0054 27.0 3
  165.01169 36.0 3
  178.98859 22.0 2
  178.99342 44.0 4
  179.00339 97.0 9
  179.04858 20.0 2
  187.03255 40.0 4
  191.07655 27.0 3
  192.21938 29.0 3
  199.03604 20.0 2
  200.04779 23.0 2
  205.01271 22.0 2
  212.0507 28.0 3
  217.05258 45.0 4
  219.98122 30.0 3
  223.03067 29.0 3
  227.00023 28.0 3
  227.03694 324.0 31
  228.03978 48.0 5
  229.03404 19.0 2
  229.04765 117.0 11
  239.03032 31.0 3
  240.04042 31.0 3
  241.0446 28.0 3
  242.05341 22.0 2
  253.66536 31.0 3
  254.57272 26.0 2
  255.03094 1357.0 130
  256.03116 58.0 6
  256.04224 112.0 11
  256.06696 20.0 2
  256.99948 18.0 2
  257.0332 19.0 2
  257.04498 82.0 8
  264.87183 23.0 2
  265.05621 25.0 2
  269.03989 24.0 2
  269.72705 26.0 2
  281.04932 37.0 4
  282.40485 21.0 2
  283.02472 101.0 10
  283.03775 54.0 5
  283.85706 25.0 2
  284.03241 5623.0 540
  285.039 2879.0 276
  285.28796 18.0 2
  286.026 82.0 8
  286.0423 533.0 51
  286.423 20.0 2
  287.03101 23.0 2
  287.05478 28.0 3
  301.07715 30.0 3
  302.2814 28.0 3
  305.4082 18.0 2
  309.0368 19.0 2
  309.04483 49.0 5
  310.03925 23.0 2
  311.04599 20.0 2
  312.06177 23.0 2
  313.60699 26.0 2
  320.14255 26.0 2
  323.0679 25.0 2
  326.03873 69.0 7
  327.03912 48.0 5
  327.05414 116.0 11
  334.54398 18.0 2
  339.05365 22.0 2
  340.05106 18.0 2
  358.00586 20.0 2
  373.18665 35.0 3
  376.09659 43.0 4
  383.02029 35.0 3
  392.65442 27.0 3
  401.08731 20.0 2
  429.04059 24.0 2
  429.0842 602.0 58
  430.08221 114.0 11
  431.07605 25.0 2
  432.07831 21.0 2
  447.09015 37.0 4
  448.10895 24.0 2
  453.09424 28.0 3
  482.69806 25.0 2
  609.14612 10404.0 999
//