ACCESSION: MSBNK-RIKEN-PR304338
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: splash10-0002-0491200100-eccfcfe1694afc8e0b2a
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
97.02776 185.0 185
109.10756 98.0 98
127.10745 185.0 185
133.05159 293.0 293
140.67926 78.0 78
145.05495 161.0 161
161.1326 117.0 117
163.05766 273.0 273
163.14886 102.0 102
179.20375 117.0 117
187.14932 341.0 341
189.1615 180.0 180
203.16368 83.0 83
203.17377 176.0 176
203.1869 83.0 83
205.18614 88.0 88
217.08339 132.0 132
219.17407 78.0 78
223.06424 259.0 259
228.18156 88.0 88
230.07336 83.0 83
241.07007 98.0 98
243.14786 78.0 78
259.08438 576.0 575
259.92465 102.0 102
260.08002 83.0 83
268.18695 88.0 88
273.24814 83.0 83
277.0842 83.0 83
278.07303 78.0 78
295.06598 78.0 78
295.07645 83.0 83
295.1015 1000.0 999
295.1109 502.0 501
296.09857 161.0 161
297.10123 83.0 83
297.254 88.0 88
313.10632 224.0 224
313.11905 141.0 141
315.12244 83.0 83
330.25562 83.0 83
342.28201 83.0 83
423.36621 78.0 78
424.40533 102.0 102
425.35873 88.0 88
425.37674 83.0 83
441.3732 273.0 273
442.39017 195.0 195
459.38086 83.0 83
487.36911 78.0 78
520.38275 78.0 78
538.41504 78.0 78
549.39716 88.0 88
573.44409 83.0 83
592.39703 88.0 88
604.41827 88.0 88
621.45721 78.0 78
735.43701 93.0 93
753.47681 78.0 78
771.42743 98.0 98
771.49939 322.0 322
771.54742 78.0 78
//