ACCESSION: MSBNK-RIKEN-PR310685
RECORD_TITLE: Soyasapogenol B base + O-HexA-Hex-Pen, O-dHex; 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$NAME: Soyasapogenol B base + O-HexA-Hex-Pen, O-dHex
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₅₃H₈₆O₂₂
CH$EXACT_MASS: 1075.249
CH$SMILES: CC1OC(OC2CC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(C(O)C(O)C7OC7OC(CO)C(O)C(O)C7OC7OCC(O)C(O)C7O)C(O)=O)C(C)(CO)C6CCC5(C)C4(C)CCC23C)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C53H86O22/c1-22-31(57)34(60)39(65)45(69-22)72-30-18-48(2,3)17-24-23-9-10-28-50(5)13-12-29(51(6,21-55)27(50)11-14-53(28,8)52(23,7)16-15-49(24,30)4)71-47-42(37(63)36(62)40(73-47)43(66)67)75-46-41(35(61)33(59)26(19-54)70-46)74-44-38(64)32(58)25(56)20-68-44/h9,22,24-42,44-47,54-65H,10-21H2,1-8H3,(H,66,67)
CH$LINK: INCHIKEY REIWEXDMDVAAEI-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 5.56
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 1075.567

PK$SPLASH: splash10-00fr-4222930102-18ed70399b519b03ecba
PK$NUM_PEAK: 114
PK$PEAK: m/z int. rel.int.
  90.5016 21.0 28
  90.50575 47.0 63
  116.04652 18.0 24
  129.05225 26.0 35
  129.05887 19.0 25
  130.06464 18.0 24
  136.12177 18.0 24
  145.0592 18.0 24
  147.06813 84.0 112
  149.13704 39.0 52
  152.60335 20.0 27
  175.1456 24.0 32
  177.16512 17.0 23
  179.03813 20.0 27
  181.0448 27.0 36
  191.18115 17.0 23
  193.16122 20.0 27
  201.15979 49.0 66
  201.16858 30.0 40
  203.17593 27.0 36
  217.16727 35.0 47
  217.19968 47.0 63
  237.07143 18.0 24
  247.07841 17.0 23
  255.04141 20.0 27
  256.09146 19.0 25
  259.21149 24.0 32
  261.09308 17.0 23
  273.09979 26.0 35
  274.75754 17.0 23
  279.10516 26.0 35
  280.29718 24.0 32
  288.09238 23.0 31
  300.28226 24.0 32
  301.26868 22.0 29
  305.08109 21.0 28
  309.12244 17.0 23
  310.09796 19.0 25
  310.12082 18.0 24
  321.08362 29.0 39
  323.08514 27.0 36
  324.08948 22.0 29
  339.09827 19.0 25
  345.22046 24.0 32
  349.19666 18.0 24
  361.24979 18.0 24
  379.30472 21.0 28
  383.32507 29.0 39
  393.35272 26.0 35
  405.32452 17.0 23
  405.35373 59.0 79
  406.34299 47.0 63
  407.35629 57.0 76
  411.34097 34.0 46
  415.0679 27.0 36
  423.36301 746.0 999
  424.35333 32.0 43
  424.37146 180.0 241
  425.38556 87.0 117
  427.88492 19.0 25
  441.1348 30.0 40
  441.33075 17.0 23
  441.3743 108.0 145
  442.38437 17.0 23
  443.36954 18.0 24
  468.1506 30.0 40
  487.15662 17.0 23
  532.82043 35.0 47
  547.56854 41.0 55
  551.42816 21.0 28
  567.40515 19.0 25
  573.40802 18.0 24
  581.38232 35.0 47
  582.3764 68.0 91
  582.39709 64.0 86
  583.38739 22.0 29
  587.61548 17.0 23
  588.4306 18.0 24
  592.13953 18.0 24
  599.39771 114.0 153
  599.42523 38.0 51
  600.3999 20.0 27
  600.42249 19.0 25
  618.19678 17.0 23
  619.40314 19.0 25
  713.43066 20.0 27
  737.42487 21.0 28
  737.4931 46.0 62
  738.50354 46.0 62
  746.45038 21.0 28
  749.4361 35.0 47
  750.43298 25.0 33
  750.46997 19.0 25
  751.47766 18.0 24
  754.46655 19.0 25
  768.43042 20.0 27
  768.45703 18.0 24
  769.45905 18.0 24
  900.49982 28.0 37
  912.52039 20.0 27
  914.57489 18.0 24
  915.52423 28.0 37
  929.4657 25.0 33
  929.5329 60.0 80
  930.50623 43.0 58
  930.52905 30.0 40
  931.521 20.0 27
  932.45111 17.0 23
  943.50177 18.0 24
  943.52173 49.0 66
  944.50659 20.0 27
  1024.47693 24.0 32
  1075.3833 17.0 23
  1075.56885 725.0 971
//