ACCESSION: MSBNK-RIKEN-PR304340
RECORD_TITLE: Ginsenoside F3; 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$NAME: Ginsenoside F3
CH$COMPOUND_CLASS: Triterpenoids
CH$FORMULA: C41H70O13
CH$EXACT_MASS: 770.998
CH$SMILES: CC(C)=CCC[C@@](C)(O[C@H]1O[C@@H](CO[C@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)[C@H]1CC[C@@]2(C)[C@@H]1[C@@H](O)C[C@H]1[C@]3(C)CC[C@@H](O)C(C)(C)[C@@H]3[C@H](O)C[C@]21C
CH$IUPAC: InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,54-36-33(50)31(48)30(47)25(53-36)19-52-35-32(49)29(46)24(44)18-51-35)21-11-15-39(6)28(21)22(42)16-26-38(5)14-12-27(45)37(3,4)34(38)23(43)17-40(26,39)7/h10,21-36,42-50H,9,11-19H2,1-8H3/t21-,22-,23+,24-,25-,26-,27+,28-,29-,30-,31+,32+,33-,34-,35+,36+,38-,39-,40-,41+/m0/s1
CH$LINK: INCHIKEY
HJRVLGWTJSLQIG-TVOOLRDFSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.1149
AC$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$FOCUSED_ION: PRECURSOR_M/Z 771.4889188
PK$SPLASH: splash10-06rt-0970410000-afae585b8ef0a5867c3d
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
85.02809 301.0 301
85.03178 103.0 103
97.02845 115.0 115
109.1002 244.0 244
123.11565 224.0 224
127.03448 122.0 122
127.0405 192.0 192
133.04675 506.0 505
133.05539 788.0 787
133.09955 103.0 103
134.05505 231.0 231
145.048 699.0 698
145.05261 385.0 385
147.11458 103.0 103
149.1221 122.0 122
149.13214 103.0 103
151.10866 128.0 128
157.04109 103.0 103
157.04874 109.0 109
163.0612 1000.0 999
163.14113 147.0 147
175.06325 128.0 128
177.1674 103.0 103
179.14229 147.0 147
187.15372 103.0 103
189.16634 224.0 224
197.13522 115.0 115
203.17679 455.0 455
204.17516 103.0 103
207.17731 205.0 205
217.19507 109.0 109
219.21449 103.0 103
221.1882 103.0 103
223.05923 340.0 340
233.19095 147.0 147
234.16098 103.0 103
241.0564 103.0 103
241.07469 468.0 468
242.08026 115.0 115
243.21194 128.0 128
245.18855 128.0 128
259.04453 103.0 103
259.06332 128.0 128
259.08978 692.0 691
259.11377 109.0 109
261.09415 109.0 109
272.2515 103.0 103
295.09802 372.0 372
295.11215 705.0 704
295.23758 103.0 103
296.11041 250.0 250
311.2688 109.0 109
313.24323 128.0 128
314.25058 122.0 122
340.28821 103.0 103
346.29376 103.0 103
347.26926 109.0 109
405.34436 122.0 122
423.35861 314.0 314
423.37506 474.0 474
424.36725 314.0 314
441.37918 212.0 212
443.38739 103.0 103
445.35449 103.0 103
451.35501 128.0 128
459.3924 558.0 557
460.39795 218.0 218
475.97699 186.0 186
507.28738 122.0 122
519.37177 179.0 179
567.39813 244.0 244
573.40692 173.0 173
585.40442 282.0 282
604.40228 103.0 103
//
