ACCESSION: MSBNK-RIKEN-PR308972
RECORD_TITLE: Furostane base -1H2O -2H + 1O, O-Hex, O-Pen-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$NAME: Furostane base -1H2O -2H + 1O, O-Hex, O-Pen-dHex
CH$COMPOUND_CLASS: Steroidal saponins
CH$FORMULA: C₄₄H₇₀O₁₇
CH$EXACT_MASS: 871.027
CH$SMILES: OCC8OC(OCC(C)CCC=4OC5CC6C7CC=C3CC(O)CC(OC2OCC(O)C(O)C2(OC1OC(C)C(O)C(O)C1(O)))C3(C)C7(CCC6(C)(C5(C=4C))))C(O)C(O)C8(O)
CH$IUPAC: InChI=1S/C44H70O17/c1-18(16-55-40-37(53)36(52)34(50)29(15-45)59-40)6-9-27-19(2)31-28(58-27)14-25-23-8-7-21-12-22(46)13-30(44(21,5)24(23)10-11-43(25,31)4)60-42-39(33(49)26(47)17-56-42)61-41-38(54)35(51)32(48)20(3)57-41/h7,18,20,22-26,28-42,45-54H,6,8-17H2,1-5H3
CH$LINK: INCHIKEY IUJLIWQDGYFELW-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 5.59
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 915.4572

PK$SPLASH: splash10-01b9-0000000190-2f1e8e26dacf3d3e764e
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  87.78421 16.0 19
  116.9282 18.0 21
  521.12274 18.0 21
  591.36993 17.0 20
  706.41705 17.0 20
  723.38123 52.0 61
  724.3432 17.0 20
  724.40369 57.0 66
  725.40765 16.0 19
  726.41205 17.0 20
  869.26837 25.0 29
  869.38275 19.0 22
  869.45001 857.0 999
  869.50488 22.0 26
  870.16852 16.0 19
  870.45837 477.0 556
  871.43976 94.0 110
  871.49219 17.0 20
  871.75525 20.0 23
  872.47803 16.0 19
  915.46967 33.0 38
//