MassBank Record: MSBNK-RIKEN-PR300213
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
//