ACCESSION: MSBNK-RIKEN-PR310686
RECORD_TITLE: Soyasapogenol B base + O-HexA-pen-Hex, O-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$NAME: Soyasapogenol B base + O-HexA-pen-Hex, O-Hex
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₅₃H₈₆O₂₃
CH$EXACT_MASS: 1091.248
CH$SMILES: CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)CC1OC1OCC(O)C(O)C1O
CH$IUPAC: InChI=1S/C53H86O23/c1-48(2)16-23-22-8-9-28-50(4)12-11-29(51(5,21-56)27(50)10-13-53(28,7)52(22,6)15-14-49(23,3)17-30(48)73-44-38(65)31(58)24(57)20-69-44)72-47-42(37(64)36(63)40(74-47)43(67)68)76-46-41(35(62)33(60)26(19-55)71-46)75-45-39(66)34(61)32(59)25(18-54)70-45/h8,23-42,44-47,54-66H,9-21H2,1-7H3,(H,67,68)
CH$LINK: INCHIKEY RCDRIURETSURJH-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 5.5
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 1091.5599

PK$SPLASH: splash10-0006-9111520000-ecdb20b216748753e776
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  135.11072 29.0 49
  163.03922 24.0 41
  163.0584 44.0 75
  164.16733 17.0 29
  176.14371 20.0 34
  188.9209 23.0 39
  189.16898 23.0 39
  205.15584 28.0 47
  233.1806 18.0 31
  241.77713 38.0 64
  273.16849 23.0 39
  285.04846 24.0 41
  291.06967 18.0 31
  295.0929 26.0 44
  321.0835 17.0 29
  339.08347 24.0 41
  339.09314 65.0 110
  339.10651 27.0 46
  349.24155 17.0 29
  365.32266 23.0 39
  380.22076 34.0 58
  403.32913 37.0 63
  405.33264 17.0 29
  405.35849 18.0 31
  406.08444 18.0 31
  406.35544 17.0 29
  407.35904 22.0 37
  423.31802 18.0 31
  423.35361 167.0 283
  423.37048 104.0 176
  424.36206 63.0 107
  424.39417 18.0 31
  425.35944 24.0 41
  427.3136 17.0 29
  442.35626 45.0 76
  442.39026 21.0 36
  519.36542 18.0 31
  558.41571 33.0 56
  573.3576 33.0 56
  573.38702 17.0 29
  575.41968 20.0 34
  581.38464 35.0 59
  591.46265 18.0 31
  599.375 20.0 34
  599.39508 62.0 105
  618.39417 24.0 41
  731.43372 22.0 37
  749.46118 22.0 37
  768.43604 17.0 29
  798.4585 19.0 32
  799.47491 18.0 31
  930.5094 20.0 34
  931.53058 25.0 42
  1090.48035 24.0 41
  1091.35327 31.0 53
  1091.44739 27.0 46
  1091.55334 589.0 999
  1091.59082 315.0 534
//