ACCESSION: MSBNK-RIKEN-PR308926
RECORD_TITLE: Hederagenin base + O-dHex-Hex-Hex; 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: Annotation level-3

CH$NAME: Hederagenin base + O-dHex-Hex-Hex
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₄₈H₇₈O₁₈
CH$EXACT_MASS: 943.134
CH$SMILES: O=C(O)C68(CCC(C)(C)CC8(C5=CCC4C7(C)(CCC(OC3OC(C)C(O)C(OC2OC(CO)C(OC1OC(CO)C(O)C(O)C1(O))C(O)C2(O))C3(O))C(C)(CO)C7(CCC4(C)C5(C)CC6))))
CH$IUPAC: InChI=1S/C48H78O18/c1-22-30(52)38(66-40-35(57)33(55)37(26(20-50)63-40)65-39-34(56)32(54)31(53)25(19-49)62-39)36(58)41(61-22)64-29-11-12-44(4)27(45(29,5)21-51)10-13-47(7)28(44)9-8-23-24-18-43(2,3)14-16-48(24,42(59)60)17-15-46(23,47)6/h8,22,24-41,49-58H,9-21H2,1-7H3,(H,59,60)
CH$LINK: INCHIKEY GNMXZMIENAWWKB-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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 6.9
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 987.5139

PK$SPLASH: splash10-0006-0000000109-05794afc425da16cfc97
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  62.6549 23.0 6
  83.01698 21.0 6
  113.02351 27.0 7
  118.45217 27.0 7
  143.03461 58.0 15
  307.08896 18.0 5
  326.12201 23.0 6
  361.98776 18.0 5
  384.99008 30.0 8
  448.03311 18.0 5
  448.44525 55.0 15
  471.33389 23.0 6
  471.34964 21.0 6
  472.35788 24.0 6
  473.36142 18.0 5
  485.86057 19.0 5
  486.71625 44.0 12
  586.47473 49.0 13
  598.25629 24.0 6
  615.38605 18.0 5
  616.401 28.0 7
  618.66632 20.0 5
  633.39667 152.0 40
  633.42242 132.0 35
  633.85474 21.0 6
  634.41199 60.0 16
  635.40546 42.0 11
  635.42346 23.0 6
  680.5022 33.0 9
  688.44086 20.0 5
  741.43921 26.0 7
  777.41357 49.0 13
  777.4389 37.0 10
  778.33301 20.0 5
  778.44604 18.0 5
  779.41791 18.0 5
  781.11053 20.0 5
  784.34485 20.0 5
  795.25726 20.0 5
  795.32776 18.0 5
  795.40112 19.0 5
  795.45667 769.0 204
  796.45203 349.0 92
  796.48102 58.0 15
  797.42651 20.0 5
  797.46521 132.0 35
  797.48816 45.0 12
  798.4798 43.0 11
  799.60144 27.0 7
  866.37494 24.0 6
  900.74493 23.0 6
  941.51038 3773.0 999
  941.58154 44.0 12
  942.51141 1580.0 418
  942.61237 20.0 5
  943.50684 198.0 52
  943.52789 512.0 136
  944.5343 113.0 30
  945.521 19.0 5
  968.47278 20.0 5
  969.01727 20.0 5
  969.46667 31.0 8
  987.29333 18.0 5
  987.51105 2106.0 558
//