ACCESSION: MSBNK-RIKEN-PR310703
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 POSITIVE
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$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 871.4794

PK$SPLASH: splash10-00di-0130320290-242e66310fd82906ad02
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  83.05904 25.0 62
  99.08202 29.0 71
  130.06453 17.0 42
  137.09525 29.0 71
  147.06522 20.0 49
  163.07077 16.0 39
  196.01122 21.0 52
  197.1563 26.0 64
  207.11742 20.0 49
  217.06367 21.0 52
  227.18332 17.0 42
  229.16481 16.0 39
  251.17744 32.0 79
  255.17949 17.0 42
  261.10712 33.0 81
  269.19409 188.0 463
  270.1842 33.0 81
  271.18372 20.0 49
  271.2146 25.0 62
  287.18738 25.0 62
  299.24628 21.0 52
  366.00906 25.0 62
  369.28189 18.0 44
  393.3009 22.0 54
  400.1553 18.0 44
  411.30542 23.0 57
  412.28186 17.0 42
  414.2963 20.0 49
  416.25449 18.0 44
  419.24698 39.0 96
  420.23532 16.0 39
  431.30649 73.0 180
  431.33124 101.0 249
  433.23837 20.0 49
  434.26941 17.0 42
  441.15787 19.0 47
  454.97113 16.0 39
  546.27667 20.0 49
  563.32214 17.0 42
  563.36133 33.0 81
  563.39496 16.0 39
  564.37671 16.0 39
  566.32465 38.0 94
  575.96686 16.0 39
  577.33771 17.0 42
  577.35437 32.0 79
  577.37714 23.0 57
  578.38324 20.0 49
  593.3576 24.0 59
  594.39386 35.0 86
  707.43042 16.0 39
  709.39526 88.0 217
  709.44116 23.0 57
  710.39441 16.0 39
  710.4162 16.0 39
  719.40045 33.0 81
  725.43402 19.0 47
  741.35535 16.0 39
  796.10559 18.0 44
  834.38708 20.0 49
  870.3963 17.0 42
  870.46594 122.0 300
  870.50153 40.0 98
  871.01392 18.0 44
  871.39996 37.0 91
  871.44537 338.0 832
  871.47375 406.0 999
  871.51068 72.0 177
//