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MassBank Record: MSBNK-RIKEN-PR300198

Lyalosidic acid; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN-PR300198
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$SPLASH: splash10-03di-0045090000-d10b357bf903dce2385b
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  182.0831 64.0 64
  183.08813 22.0 22
  207.09271 12.0 12
  208.10086 7.0 7
  219.09283 14.0 14
  235.08698 37.0 37
  236.09264 11.0 11
  237.10435 11.0 11
  238.1037 6.0 6
  247.08817 29.0 29
  261.06937 18.0 18
  263.08191 234.0 234
  264.0856 63.0 63
  265.08948 7.0 7
  277.13803 5.0 5
  281.08997 43.0 43
  282.09656 18.0 18
  287.11304 7.0 7
  289.10016 5.0 5
  289.13651 9.0 9
  305.12872 20.0 20
  307.14471 115.0 115
  308.14972 22.0 22
  315.11105 13.0 13
  333.12411 139.0 139
  334.12778 31.0 31
  351.09354 5.0 5
  351.13351 220.0 220
  352.13837 55.0 55
  353.14023 7.0 7
  469.20291 14.0 14
  513.08807 6.0 6
  513.11884 8.0 8
  513.18695 1000.0 999
  513.25403 22.0 22
//

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