ACCESSION: MSBNK-RIKEN-PR310690
RECORD_TITLE: Soyasapogenol A base + O-HexA-Hex-Hex, O-Pen-4AcetylHex; 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$NAME: Soyasapogenol A base + O-HexA-Hex-Hex, O-Pen-4AcetylHex
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₆₇H₁₀₄O₃₃
CH$EXACT_MASS: 1437.536
CH$SMILES: CC(=O)OCC1OC(OC2C(O)COC(OC3C(O)C(C)(C)CC4C5=CCC6C7(C)CCC(OC8OC(C(O)C(O)C8OC8OC(CO)C(O)C(O)C8OC8OC(CO)C(O)C(O)C8O)C(O)=O)C(C)(CO)C7CCC6(C)C5(C)CCC34C)C2O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
CH$IUPAC: InChI=1S/C67H104O33/c1-26(71)87-24-35-48(89-27(2)72)52(90-28(3)73)53(91-29(4)74)61(94-35)96-47-32(75)23-88-57(46(47)83)100-55-54(84)62(5,6)20-31-30-12-13-37-64(8)16-15-38(65(9,25-70)36(64)14-17-67(37,11)66(30,10)19-18-63(31,55)7)95-60-51(44(81)43(80)49(97-60)56(85)86)99-59-50(42(79)40(77)34(22-69)93-59)98-58-45(82)41(78)39(76)33(21-68)92-58/h12,31-55,57-61,68-70,75-84H,13-25H2,1-11H3,(H,85,86)
CH$LINK: INCHIKEY YZNCIXVBVQRGQN-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 6.26
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 1437.6483

PK$SPLASH: splash10-001i-0249613016-aa8086414b928a2fa0e4
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
  109.03192 27.0 41
  163.05199 17.0 26
  169.05301 85.0 128
  170.05305 26.0 39
  171.04135 33.0 50
  199.97404 25.0 38
  211.0596 20.0 30
  212.06612 18.0 27
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  234.20073 25.0 38
  237.17943 20.0 30
  259.20175 23.0 35
  271.06586 36.0 54
  271.07678 95.0 143
  271.0881 61.0 92
  272.0744 17.0 26
  272.08548 18.0 27
  283.2131 19.0 29
  289.09509 28.0 42
  301.85498 17.0 26
  321.07959 17.0 26
  325.10593 18.0 27
  331.05212 17.0 26
  331.10275 664.0 999
  332.10452 77.0 116
  332.11942 26.0 39
  333.11911 29.0 44
  334.10495 25.0 38
  381.29666 24.0 36
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  421.3569 49.0 74
  439.33041 21.0 32
  439.35605 61.0 92
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  457.34943 35.0 53
  457.36075 67.0 101
  458.01834 19.0 29
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  1421.61694 17.0 26
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  1437.64722 311.0 468
//