ACCESSION: MSBNK-RIKEN-PR300188
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$SPLASH: splash10-0il0-0069000000-ebefe0c313e1d6e37cc6
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  81.03402 6.0 6
  85.02612 19.0 19
  87.0462 6.0 6
  97.02748 9.0 9
  127.04025 10.0 10
  145.05103 7.0 7
  181.07385 5.0 5
  182.0833 169.0 169
  183.07573 7.0 7
  183.08958 77.0 77
  207.08603 8.0 8
  207.09752 7.0 7
  209.1096 7.0 7
  211.08713 18.0 18
  219.09007 25.0 25
  220.07753 5.0 5
  220.10109 20.0 20
  234.07979 13.0 13
  235.08585 48.0 48
  236.08997 31.0 31
  237.08153 7.0 7
  237.10194 53.0 53
  238.10822 31.0 31
  247.0687 9.0 9
  247.08583 121.0 121
  248.07704 5.0 5
  248.08945 7.0 7
  253.0992 8.0 8
  261.06787 29.0 29
  261.10327 11.0 11
  263.02377 5.0 5
  263.0806 1000.0 999
  263.12952 8.0 8
  264.0834 197.0 197
  265.07785 7.0 7
  265.08926 21.0 21
  277.12537 9.0 9
  279.13824 22.0 22
  279.15424 14.0 14
  281.08627 83.0 83
  281.0975 65.0 65
  282.0863 21.0 21
  282.09973 53.0 53
  283.1077 10.0 10
  287.11734 22.0 22
  289.09885 16.0 16
  289.11945 15.0 15
  289.13828 44.0 44
  290.13174 11.0 11
  290.14075 9.0 9
  297.09882 6.0 6
  305.12604 67.0 67
  305.13904 30.0 30
  306.13455 11.0 11
  307.11261 9.0 9
  307.14374 552.0 551
  308.11346 6.0 6
  308.14389 71.0 71
  308.15561 60.0 60
  309.14606 11.0 11
  315.10794 41.0 41
  315.11884 31.0 31
  316.11569 24.0 24
  316.12552 9.0 9
  333.06351 12.0 12
  333.12158 648.0 647
  334.12521 158.0 158
  335.11847 8.0 8
  335.13071 17.0 17
  351.09207 14.0 14
  351.1329 835.0 834
  352.10132 6.0 6
  352.13751 212.0 212
  353.13501 29.0 29
  469.18225 7.0 7
  469.21103 10.0 10
  513.17389 34.0 34
  513.19189 42.0 42
  513.20789 13.0 13
//