ACCESSION: MSBNK-RIKEN-PR308941
RECORD_TITLE: Medicagenic acid base + O-dHex, O-Pen-Hex-CoumaroylHex; 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$NAME: Medicagenic acid base + O-dHex, O-Pen-Hex-CoumaroylHex
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₆₂H₉₀O₂₆
CH$EXACT_MASS: 1251.376
CH$SMILES: CC1OC(OC2C(O)CC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(=O)OC3OCC(O)C(OC4OC(CO)C(O)C(O)C4O)C3OC(=O)C=CC3=CC=C(OC4OC(CO)C(O)C(O)C4O)C=C3)C2(C)C(O)=O)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C62H90O26/c1-27-39(68)42(71)45(74)51(81-27)87-50-32(65)23-58(4)36-14-13-30-31-22-57(2,3)18-20-62(31,21-19-59(30,5)60(36,6)17-16-37(58)61(50,7)55(77)78)56(79)88-54-49(48(33(66)26-80-54)86-53-47(76)44(73)41(70)35(25-64)84-53)85-38(67)15-10-28-8-11-29(12-9-28)82-52-46(75)43(72)40(69)34(24-63)83-52/h8-13,15,27,31-37,39-54,63-66,68-76H,14,16-26H2,1-7H3,(H,77,78)
CH$LINK: INCHIKEY JRXBWWBHVNZSMB-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 5.7
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 1249.5466

PK$SPLASH: splash10-0002-0090000000-1df56fdae411f3b4b220
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  1220.50562 18.0 178
  1249.49841 56.0 554
  1249.56104 101.0 999
//