ACCESSION: MSBNK-RIKEN-PR300233
RECORD_TITLE: Lyalosidic acid; 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$NAME: Lyalosidic acid
CH$COMPOUND_CLASS: Terpene glycosides
CH$FORMULA: C₂₆H₂₈N₂O₉
CH$EXACT_MASS: 512.515
CH$SMILES: OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H](CC3=NC=CC4=C3NC3=CC=CC=C43)[C@H]2C=C)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O
CH$IUPAC: InChI=1S/C26H28N2O9/c1-2-12-15(9-18-20-14(7-8-27-18)13-5-3-4-6-17(13)28-20)16(24(33)34)11-35-25(12)37-26-23(32)22(31)21(30)19(10-29)36-26/h2-8,11-12,15,19,21-23,25-26,28-32H,1,9-10H2,(H,33,34)/t12-,15-,19-,21-,22+,23-,25+,26+/m1/s1
CH$LINK: INCHIKEY UZLBTLIRYSYTRG-FMKZDVGKSA-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 3.717917
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 513.1867569

PK$SPLASH: splash10-06sr-0390000000-356c96df51cd1bf1436c
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
  69.03333 13.0 13
  81.03152 14.0 14
  85.0272 20.0 20
  85.03286 5.0 5
  95.04632 6.0 6
  97.02822 8.0 8
  107.05009 20.0 20
  127.03884 7.0 7
  151.04024 16.0 16
  154.06622 7.0 7
  155.0679 6.0 6
  167.06252 6.0 6
  168.06981 7.0 7
  181.07594 52.0 52
  182.0838 1000.0 999
  183.07085 8.0 8
  183.08951 306.0 306
  184.09369 27.0 27
  184.10315 6.0 6
  193.07359 14.0 14
  193.08115 7.0 7
  195.08565 8.0 8
  195.09389 9.0 9
  205.07886 27.0 27
  206.08601 115.0 115
  207.0576 5.0 5
  207.0923 515.0 514
  208.09862 181.0 181
  209.10472 82.0 82
  210.09706 7.0 7
  210.10625 6.0 6
  210.11543 7.0 7
  211.09161 7.0 7
  217.0645 7.0 7
  217.07928 9.0 9
  217.09239 7.0 7
  219.09239 214.0 214
  220.09717 47.0 47
  221.07269 7.0 7
  221.09636 11.0 11
  221.1078 24.0 24
  222.11522 6.0 6
  223.08841 7.0 7
  232.09904 8.0 8
  233.11024 22.0 22
  234.07848 28.0 28
  235.05922 13.0 13
  235.08713 664.0 663
  235.12808 12.0 12
  236.08167 28.0 28
  236.09424 124.0 124
  237.10275 73.0 73
  238.10571 18.0 18
  243.09775 9.0 9
  244.09854 19.0 19
  245.10648 10.0 10
  246.10336 5.0 5
  247.08986 152.0 152
  248.08224 10.0 10
  248.09125 35.0 35
  249.06909 6.0 6
  249.09494 8.0 8
  253.09091 10.0 10
  257.10959 7.0 7
  259.12576 49.0 49
  261.06601 338.0 338
  261.10452 17.0 17
  261.11951 9.0 9
  262.06006 31.0 31
  262.07071 50.0 50
  263.05771 10.0 10
  263.08289 723.0 722
  264.07684 37.0 37
  264.08694 124.0 124
  265.0882 32.0 32
  269.10892 7.0 7
  271.12198 10.0 10
  272.0997 5.0 5
  277.12509 21.0 21
  277.13947 19.0 19
  279.14282 19.0 19
  281.09381 5.0 5
  282.10257 5.0 5
  285.09988 18.0 18
  287.11905 37.0 37
  287.1301 15.0 15
  289.10428 6.0 6
  297.11136 7.0 7
  305.12479 21.0 21
  306.13181 6.0 6
  307.1394 11.0 11
  307.15067 5.0 5
  315.11441 17.0 17
  333.12476 11.0 11
  513.18439 18.0 18
//