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MassBank Record: PR308932

Soyasapogenol B base + O-HexA-HexA-Hex+Me+Acetyl; LC-ESI-QTOF; MS2

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

ACCESSION: PR308932
RECORD_TITLE: Soyasapogenol B base + O-HexA-HexA-Hex+Me+Acetyl; 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$NAME: Soyasapogenol B base + O-HexA-HexA-Hex+Me+Acetyl
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C51H80O21
CH$EXACT_MASS: 1029.18
CH$SMILES: COC1C(O)C(OC2C(O)C(O)C(OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(O)C5(C)CCC43C)C2(C)CO)C(O)=O)C(O)=O)OC(CO)C1OC(C)=O
CH$IUPAC: InChI=1S/C51H80O21/c1-22(54)66-35-25(20-52)67-43(34(60)36(35)65-9)71-40-33(59)31(57)38(42(63)64)70-45(40)72-39-32(58)30(56)37(41(61)62)69-44(39)68-29-13-14-48(5)26(49(29,6)21-53)12-15-51(8)27(48)11-10-23-24-18-46(2,3)19-28(55)47(24,4)16-17-50(23,51)7/h10,24-40,43-45,52-53,55-60H,11-21H2,1-9H3,(H,61,62)(H,63,64)
CH$LINK: INCHIKEY UNHSTWUAQGWRPY-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 7.35
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 1027.5085

PK$SPLASH: splash10-001i-4000000009-4b79e272f19c060e50cd
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  51.36631 20.0 5
  65.84367 19.0 4
  74.60759 21.0 5
  103.03429 20.0 5
  119.03419 21.0 5
  125.02978 18.0 4
  157.01244 43.0 10
  205.06085 21.0 5
  205.07587 19.0 4
  296.888 18.0 4
  424.71429 19.0 4
  456.52975 24.0 5
  461.69321 18.0 4
  483.57126 18.0 4
  510.05801 25.0 6
  550.55109 20.0 5
  563.44562 33.0 8
  582.78107 32.0 7
  608.69482 18.0 4
  615.36951 26.0 6
  615.39948 36.0 8
  617.38885 22.0 5
  636.22021 20.0 5
  645.36536 18.0 4
  663.10809 18.0 4
  667.33569 20.0 5
  714.11426 28.0 6
  735.26746 22.0 5
  795.4361 23.0 5
  879.50946 21.0 5
  882.51276 21.0 5
  903.01147 27.0 6
  914.48602 24.0 5
  936.23871 44.0 10
  941.50702 20.0 5
  942.49249 44.0 10
  949.3493 18.0 4
  977.85425 23.0 5
  983.26355 20.0 5
  983.51459 4380.0 999
  984.52338 2285.0 521
  985.16669 20.0 5
  985.37506 20.0 5
  985.5036 251.0 57
  985.56134 78.0 18
  986.49194 35.0 8
  986.52783 193.0 44
  987.50427 39.0 9
  987.56348 22.0 5
  988.54376 18.0 4
  1026.72791 19.0 4
  1027.5144 3284.0 749
  1027.58411 31.0 7
//

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