ACCESSION: MSBNK-RIKEN-PR308974
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$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$FOCUSED_ION: PRECURSOR_M/Z 933.4686

PK$SPLASH: splash10-000i-0000000090-f311a9300610a2d37aeb
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  188.53279 17.0 2
  204.88654 20.0 2
  205.07181 37.0 5
  386.05539 21.0 3
  409.67633 16.0 2
  432.35699 18.0 2
  433.03799 26.0 3
  441.34988 18.0 2
  448.31311 17.0 2
  496.26727 21.0 3
  546.99994 20.0 2
  579.36951 24.0 3
  581.37543 16.0 2
  584.43768 21.0 3
  594.08801 21.0 3
  609.34955 37.0 5
  609.37225 122.0 15
  611.38251 45.0 6
  611.42761 16.0 2
  613.77002 16.0 2
  615.02179 22.0 3
  651.38171 18.0 2
  674.99976 18.0 2
  683.73724 18.0 2
  724.39703 18.0 2
  725.39758 35.0 4
  726.42896 17.0 2
  727.41754 16.0 2
  741.39575 281.0 35
  741.43311 41.0 5
  742.40558 79.0 10
  742.44116 52.0 6
  743.42688 16.0 2
  743.51221 18.0 2
  786.25012 16.0 2
  874.58545 19.0 2
  887.46582 8083.0 999
  887.573 17.0 2
  887.72888 29.0 4
  887.84033 39.0 5
  888.14026 17.0 2
  888.38428 22.0 3
  888.46991 3748.0 463
  888.53735 19.0 2
  889.46667 1028.0 127
  889.4917 325.0 40
  889.56598 87.0 11
  890.27673 29.0 4
  890.42444 35.0 4
  890.46576 217.0 27
  890.51758 46.0 6
  891.46521 20.0 2
  891.5011 60.0 7
  895.67737 17.0 2
  931.87378 20.0 2
  933.46643 565.0 70
//