ACCESSION: MSBNK-RIKEN-PR308973
RECORD_TITLE: Furostane base -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$NAME: Furostane base -2H + 1O, O-Hex, O-Pen-dHex
CH$COMPOUND_CLASS: Steroidal saponins
CH$FORMULA: C₄₄H₇₂O₁₈
CH$EXACT_MASS: 889.042
CH$SMILES: OCC8OC(OCC(C)CCC6(O)(OC5CC4C7CC=C3CC(O)CC(OC2OCC(O)C(O)C2(OC1OC(C)C(O)C(O)C1(O)))C3(C)C7(CCC4(C)C5C6(C))))C(O)C(O)C8(O)
CH$IUPAC: InChI=1S/C44H72O18/c1-18(16-56-39-36(53)35(52)33(50)28(15-45)59-39)8-11-44(55)19(2)30-27(62-44)14-25-23-7-6-21-12-22(46)13-29(43(21,5)24(23)9-10-42(25,30)4)60-41-38(32(49)26(47)17-57-41)61-40-37(54)34(51)31(48)20(3)58-40/h6,18-20,22-41,45-55H,7-17H2,1-5H3
CH$LINK: INCHIKEY HWYCRLFVQVFKPD-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 4.47
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 887.4641

PK$SPLASH: splash10-000i-0000000090-120ac1f5ceaa93f12c69
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  99.00571 30.0 6
  101.02313 44.0 9
  101.02951 20.0 4
  119.03093 23.0 5
  127.03841 20.0 4
  129.01826 21.0 4
  151.05577 20.0 4
  161.04201 17.0 3
  205.06691 16.0 3
  205.07863 16.0 3
  277.09 20.0 4
  326.83356 20.0 4
  341.31247 21.0 4
  428.84283 18.0 4
  429.31339 24.0 5
  430.80066 19.0 4
  435.65518 30.0 6
  447.2984 20.0 4
  467.97626 21.0 4
  537.67542 18.0 4
  564.82074 16.0 3
  579.36194 39.0 8
  606.35046 26.0 5
  609.35956 54.0 11
  610.37122 97.0 20
  611.38159 36.0 7
  640.1701 33.0 7
  660.73077 18.0 4
  690.72229 16.0 3
  724.42072 17.0 3
  725.40155 58.0 12
  726.44556 16.0 3
  741.3855 171.0 34
  741.44507 20.0 4
  742.36603 16.0 3
  742.4035 117.0 24
  742.44415 16.0 3
  743.40448 16.0 3
  743.42285 18.0 4
  812.30084 20.0 4
  886.78503 20.0 4
  887.24304 16.0 3
  887.46368 4956.0 999
//