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MassBank Record: PR308991

Spirostane + 2O, -2H, O-Hex, O-Hex-dHex-dHex; LC-ESI-QTOF; MS2

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

ACCESSION: PR308991
RECORD_TITLE: Spirostane + 2O, -2H, O-Hex, O-Hex-dHex-dHex; 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$NAME: Spirostane + 2O, -2H, O-Hex, O-Hex-dHex-dHex
CH$COMPOUND_CLASS: Steroidal saponins
CH$FORMULA: C51H82O23
CH$EXACT_MASS: 1063.194
CH$SMILES: OCC%10OC(OCC9(OC7(OC6CC5C8C(O)C=C4CC(OC3OC(CO)C(OC1OC(C)C(O)C(O)C1(O))C(O)C3(OC2OC(C)C(O)C(O)C2(O)))CCC4(C)C8(CCC5(C)C6C7(C)))(CC9))(C))C(O)C(O)C%10(O)
CH$IUPAC: InChI=1S/C51H82O23/c1-19-31-27(73-51(19)12-11-48(4,74-51)18-65-44-38(61)37(60)34(57)28(16-52)69-44)15-25-30-24(8-10-50(25,31)6)49(5)9-7-23(13-22(49)14-26(30)54)68-47-43(72-46-40(63)36(59)33(56)21(3)67-46)41(64)42(29(17-53)70-47)71-45-39(62)35(58)32(55)20(2)66-45/h14,19-21,23-47,52-64H,7-13,15-18H2,1-6H3
CH$LINK: INCHIKEY PKVDIPUFXQPYFG-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 4.49
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$FOCUSED_ION: PRECURSOR_M/Z 1107.5253

PK$SPLASH: splash10-03di-9000000100-19761e3d3967b9a07486
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  615.69836 38.0 125
  665.76038 18.0 59
  722.41669 22.0 73
  729.79352 18.0 59
  751.42059 22.0 73
  759.76385 25.0 82
  879.39832 18.0 59
  898.4751 19.0 63
  899.42664 20.0 66
  1043.45959 18.0 59
  1044.51367 18.0 59
  1051.80469 18.0 59
  1061.50134 303.0 999
  1062.46265 19.0 63
  1062.49658 63.0 208
  1062.5271 105.0 346
  1063.55115 84.0 277
  1064.54285 44.0 145
  1107.51611 57.0 188
//

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