ACCESSION: MSBNK-RIKEN-PR308487
RECORD_TITLE: Saikosaponin D; 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$NAME: Saikosaponin D
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₄₂H₆₈O₁₃
CH$EXACT_MASS: 780.993
CH$SMILES: CC1OC(OC2CCC3(C)C(CCC4(C)C3C=CC35OCC6(CCC(C)(C)CC36)C(O)CC45C)C2(C)CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O
CH$IUPAC: InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3
CH$LINK: INCHIKEY KYWSCMDFVARMPN-UHFFFAOYSA-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 NEGATIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 8.267016
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$FOCUSED_ION: PRECURSOR_M/Z 825.46419515183

PK$SPLASH: splash10-014i-5900007000-577b9ac28ed0f9020671
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
  59.01277 135.0 135
  60.01805 7.0 7
  69.03359 6.0 6
  71.01153 157.0 157
  71.047 5.0 5
  73.02351 17.0 17
  73.02879 94.0 94
  81.03272 5.0 5
  82.46247 5.0 5
  83.01254 25.0 25
  85.02701 75.0 75
  85.03239 66.0 66
  86.03191 13.0 13
  87.00661 5.0 5
  87.02022 11.0 11
  87.04546 31.0 31
  87.10798 15.0 15
  89.02305 205.0 205
  90.02988 6.0 6
  92.50166 9.0 9
  95.01203 6.0 6
  97.02757 18.0 18
  97.03207 22.0 22
  99.00813 19.0 19
  99.04263 48.0 48
  100.05083 5.0 5
  101.02314 509.0 508
  101.0513 5.0 5
  102.02388 23.0 23
  102.68432 6.0 6
  103.03709 17.0 17
  103.04227 23.0 23
  109.02695 58.0 58
  111.0079 6.0 6
  113.02296 124.0 124
  114.02381 13.0 13
  115.03693 23.0 23
  115.04343 11.0 11
  119.03366 56.0 56
  119.04099 20.0 20
  120.03536 10.0 10
  127.04045 67.0 67
  128.04111 13.0 13
  129.01552 14.0 14
  129.01926 7.0 7
  131.02625 8.0 8
  133.04741 5.0 5
  137.02643 5.0 5
  137.50696 6.0 6
  141.05807 5.0 5
  143.02681 12.0 12
  143.0331 13.0 13
  145.04991 489.0 489
  146.05232 48.0 48
  149.43279 8.0 8
  159.02742 35.0 35
  161.04391 81.0 81
  162.04587 10.0 10
  163.05724 21.0 21
  163.06497 7.0 7
  166.25804 6.0 6
  170.36935 8.0 8
  179.05696 11.0 11
  199.05939 6.0 6
  282.43262 9.0 9
  340.27109 7.0 7
  342.33609 6.0 6
  357.06851 9.0 9
  421.31146 6.0 6
  439.32257 30.0 30
  440.31348 18.0 18
  441.34747 6.0 6
  465.32812 7.0 7
  471.35059 53.0 53
  472.34348 31.0 31
  513.36646 8.0 8
  541.35382 29.0 29
  549.85669 6.0 6
  587.31085 6.0 6
  609.18842 9.0 9
  616.66095 5.0 5
  617.3479 9.0 9
  617.40332 1000.0 999
  617.44812 24.0 24
  617.93066 5.0 5
  618.40643 371.0 371
  618.453 15.0 15
  619.3996 17.0 17
  619.4176 67.0 67
  619.44586 9.0 9
  620.38 5.0 5
  620.4201 9.0 9
  779.44995 40.0 40
  779.47443 75.0 75
  780.4397 17.0 17
  780.4624 17.0 17
  781.4635 21.0 21
  781.49176 6.0 6
  782.44922 6.0 6
//