ACCESSION: MSBNK-RIKEN-PR300213
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$SPLASH: splash10-01qi-0390000000-1a57cd24fd13cdb14b73
PK$NUM_PEAK: 107
PK$PEAK: m/z int. rel.int.
  69.03199 8.0 8
  81.02741 7.0 7
  81.03514 20.0 20
  85.03158 10.0 10
  97.02925 16.0 16
  105.03549 9.0 9
  151.04193 7.0 7
  154.06137 9.0 9
  155.06786 6.0 6
  167.0632 5.0 5
  181.06892 22.0 22
  181.0778 54.0 54
  182.06335 6.0 6
  182.08406 1000.0 999
  183.06749 7.0 7
  183.08983 234.0 234
  184.09544 20.0 20
  193.07837 36.0 36
  194.08652 6.0 6
  195.09114 15.0 15
  196.09143 5.0 5
  196.10257 6.0 6
  197.07283 6.0 6
  205.07664 18.0 18
  206.08434 106.0 106
  207.09196 422.0 422
  208.09804 173.0 173
  209.10646 111.0 111
  210.11397 12.0 12
  211.08476 11.0 11
  217.07899 14.0 14
  218.08385 6.0 6
  219.07288 11.0 11
  219.09254 222.0 222
  220.0872 12.0 12
  220.09796 51.0 51
  221.06462 9.0 9
  221.08229 9.0 9
  221.09702 9.0 9
  221.11192 17.0 17
  222.07483 6.0 6
  223.08714 7.0 7
  232.0918 7.0 7
  232.11026 7.0 7
  233.10713 17.0 17
  234.08081 25.0 25
  234.1154 8.0 8
  235.08672 735.0 734
  235.12433 17.0 17
  235.13617 7.0 7
  236.09064 175.0 175
  237.10001 64.0 64
  237.11528 7.0 7
  238.1069 20.0 20
  243.09134 21.0 21
  244.09808 5.0 5
  245.09474 5.0 5
  245.11154 14.0 14
  246.11852 7.0 7
  247.06981 23.0 23
  247.08855 180.0 180
  248.08844 35.0 35
  249.0681 14.0 14
  257.1091 22.0 22
  258.10907 6.0 6
  259.08679 5.0 5
  259.10995 8.0 8
  259.12381 29.0 29
  260.12878 15.0 15
  261.03339 5.0 5
  261.0462 12.0 12
  261.06735 288.0 288
  261.10132 25.0 25
  261.11502 7.0 7
  261.1438 7.0 7
  262.05875 20.0 20
  262.07281 56.0 56
  263.04718 6.0 6
  263.0816 619.0 618
  263.12668 6.0 6
  264.05576 7.0 7
  264.08508 146.0 146
  265.08127 15.0 15
  265.09787 7.0 7
  269.10965 16.0 16
  271.0864 10.0 10
  271.11697 6.0 6
  271.12943 5.0 5
  273.10568 7.0 7
  277.12817 14.0 14
  277.14362 7.0 7
  279.15204 23.0 23
  279.16037 8.0 8
  280.15622 6.0 6
  285.08643 5.0 5
  285.10992 12.0 12
  287.09387 10.0 10
  287.11319 15.0 15
  287.12518 12.0 12
  288.11447 7.0 7
  289.10153 10.0 10
  289.13586 15.0 15
  305.1268 25.0 25
  307.14511 10.0 10
  315.1051 13.0 13
  316.11734 6.0 6
  334.12979 9.0 9
//