MassBank Record: MSBNK-RIKEN-PR300208
ACCESSION: MSBNK-RIKEN-PR300208
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: splash10-0nn9-0069000000-972c800b25563e5e1374
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
81.03386 9.0 9
85.02776 20.0 20
97.02838 6.0 6
127.03941 9.0 9
145.04752 6.0 6
151.04037 6.0 6
182.08293 128.0 128
183.07355 7.0 7
183.09 68.0 68
207.0887 6.0 6
207.09718 8.0 8
208.09673 10.0 10
209.09671 6.0 6
211.08507 13.0 13
219.09192 33.0 33
220.10214 10.0 10
234.08002 10.0 10
235.08577 51.0 51
236.09059 25.0 25
237.09264 12.0 12
237.10378 37.0 37
237.1133 8.0 8
238.08043 5.0 5
238.09741 7.0 7
238.1114 45.0 45
247.08534 84.0 84
248.08963 11.0 11
253.09932 12.0 12
261.06366 16.0 16
261.11014 8.0 8
262.06195 7.0 7
263.04459 15.0 15
263.08124 1000.0 999
264.05939 9.0 9
264.08624 219.0 219
265.08942 33.0 33
271.12347 6.0 6
277.12949 6.0 6
279.13562 6.0 6
279.15109 23.0 23
281.0925 163.0 163
282.08966 32.0 32
282.09988 66.0 66
283.10297 13.0 13
287.11819 17.0 17
289.09274 12.0 12
289.13635 36.0 36
290.13193 10.0 10
305.10648 9.0 9
305.12982 75.0 75
306.10287 6.0 6
306.11551 6.0 6
306.13098 12.0 12
306.14499 9.0 9
307.11423 8.0 8
307.14334 541.0 540
308.14905 140.0 140
309.14014 7.0 7
309.1554 13.0 13
315.11432 70.0 70
316.10876 7.0 7
316.12067 10.0 10
323.13403 11.0 11
333.12268 625.0 624
334.12646 161.0 161
335.12396 6.0 6
335.13614 9.0 9
351.08231 10.0 10
351.13348 799.0 798
352.10709 6.0 6
352.13559 220.0 220
353.14154 36.0 36
469.19434 6.0 6
469.21271 8.0 8
513.18524 77.0 77
//