ACCESSION: MSBNK-RIKEN-PR304574
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$SMILES: OCC1OC(OC2OC=C(C(CC3=NC=CC4=C3NC3=CC=CC=C43)C2C=C)C(O)=O)C(O)C(O)C1O
CH$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)
CH$LINK: INCHIKEY UZLBTLIRYSYTRG-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 3.708817
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 511.17220404783

PK$SPLASH: splash10-053r-0690000000-8deb0b72e8eeeaef4789
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  59.01122 22.0 22
  85.02911 26.0 26
  95.01583 22.0 22
  95.05171 26.0 26
  101.02162 67.0 67
  107.05181 25.0 25
  167.05455 21.0 21
  168.06218 20.0 20
  180.06747 744.0 743
  181.07436 1000.0 999
  182.0743 189.0 189
  203.07687 26.0 26
  207.09149 962.0 961
  208.09375 211.0 211
  217.07219 369.0 369
  217.08885 27.0 27
  218.0746 23.0 23
  229.06767 24.0 24
  230.08006 27.0 27
  230.09065 81.0 81
  231.08784 20.0 20
  232.09119 59.0 59
  233.10785 315.0 315
  234.09883 46.0 46
  242.08334 39.0 39
  243.09053 126.0 126
  243.1006 44.0 44
  243.11403 19.0 19
  244.09828 152.0 152
  246.08582 20.0 20
  254.09229 19.0 19
  257.06744 19.0 19
  257.10504 22.0 22
  258.11111 19.0 19
  259.11908 19.0 19
  261.09744 21.0 21
  261.1077 19.0 19
  267.08789 19.0 19
  268.10092 26.0 26
  269.1069 49.0 49
  270.10992 21.0 21
  271.07507 30.0 30
  271.09128 19.0 19
//