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MassBank Record: PR310681

Soyasapogenol B base + O-HexA, Hex, dHex, 1malonyl; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR310681
RECORD_TITLE: Soyasapogenol B base + O-HexA, Hex, dHex, 1malonyl; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
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$NAME: Soyasapogenol B base + O-HexA, Hex, dHex, 1malonyl
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C51H80O21
CH$EXACT_MASS: 1029.18
CH$SMILES: O=C(O)CC(=O)OC6CC(C)(C)CC7C5=CCC4C8(C)(CCC(OC3OC(C(=O)O)C(O)C(O)C3(OC2OC(CO)C(O)C(O)C2(OC1OC(C)C(O)C(O)C1(O))))C(C)(CO)C8(CCC4(C)C5(C)CCC67(C)))
CH$IUPAC: InChI=1S/C51H80O21/c1-22-32(57)34(59)38(63)43(66-22)71-40-35(60)33(58)25(20-52)67-44(40)72-41-37(62)36(61)39(42(64)65)70-45(41)69-28-12-13-48(5)26(49(28,6)21-53)11-14-51(8)27(48)10-9-23-24-18-46(2,3)19-29(68-31(56)17-30(54)55)47(24,4)15-16-50(23,51)7/h9,22,24-29,32-41,43-45,52-53,57-63H,10-21H2,1-8H3,(H,54,55)(H,64,65)
CH$LINK: INCHIKEY UZZVCPOZXWRBFO-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 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 6.73
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 1029.5242

PK$SPLASH: splash10-00b9-9120841020-2ec30868ed4be85a6566
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  141.02272 21.0 24
  145.05008 17.0 19
  159.02739 20.0 22
  163.14381 17.0 19
  177.17577 20.0 22
  179.17786 43.0 48
  190.16684 27.0 30
  203.17607 28.0 31
  215.18369 29.0 33
  227.16721 26.0 29
  243.1996 18.0 20
  245.19066 33.0 37
  247.20142 23.0 26
  259.21152 20.0 22
  260.22745 19.0 21
  269.2334 18.0 20
  274.10687 17.0 19
  295.23264 20.0 22
  309.12189 30.0 34
  377.21066 17.0 19
  382.31152 18.0 20
  405.35126 131.0 147
  406.34695 23.0 26
  407.36349 21.0 24
  419.25192 17.0 19
  423.35257 241.0 271
  423.37283 146.0 164
  424.3681 117.0 132
  425.34924 19.0 21
  425.3685 20.0 22
  442.36307 22.0 25
  468.79218 18.0 20
  470.34079 24.0 27
  527.37354 73.0 82
  528.37091 19.0 21
  528.45953 20.0 22
  545.37262 17.0 19
  546.36694 19.0 21
  546.39093 32.0 36
  581.37341 71.0 80
  581.40375 38.0 43
  582.3736 44.0 50
  586.41974 21.0 24
  599.39044 19.0 21
  599.41003 35.0 39
  600.31207 20.0 22
  655.44116 18.0 20
  663.8808 20.0 22
  682.22156 19.0 21
  691.42871 20.0 22
  691.46161 21.0 24
  703.6106 19.0 21
  704.41418 17.0 19
  721.43604 24.0 27
  733.32111 35.0 39
  849.48334 18.0 20
  850.44971 18.0 20
  867.4624 27.0 30
  867.48511 21.0 24
  869.49622 18.0 20
  883.44739 47.0 53
  883.49487 37.0 42
  884.48969 24.0 27
  885.45166 19.0 21
  885.50616 21.0 24
  1029.52673 888.0 999
//

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