ACCESSION: MSBNK-RIKEN-PR310717
RECORD_TITLE: Furostane base -2H + 1O, O-Hex, O-Pen-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$NAME: Furostane base -2H + 1O, O-Hex, O-Pen-Pen-dHex
CH$COMPOUND_CLASS: Steroidal saponins
CH$FORMULA: C₄₉H₈₀O₂₂
CH$EXACT_MASS: 1021.157
CH$SMILES: OCC9OC(OCC(C)CCC7(O)(OC6CC5C8CC=C4CC(O)CC(OC3OCC(O)C(OC1OCC(O)C(O)C1(O))C3(OC2OC(C)C(O)C(O)C2(O)))C4(C)C8(CCC5(C)C6C7(C))))C(O)C(O)C9(O)
CH$IUPAC: InChI=1S/C49H80O22/c1-19(16-63-43-39(60)37(58)35(56)30(15-50)67-43)8-11-49(62)20(2)32-29(71-49)14-26-24-7-6-22-12-23(51)13-31(48(22,5)25(24)9-10-47(26,32)4)68-46-42(70-45-40(61)36(57)33(54)21(3)66-45)41(28(53)18-65-46)69-44-38(59)34(55)27(52)17-64-44/h6,19-21,23-46,50-62H,7-18H2,1-5H3
CH$LINK: INCHIKEY GWOZWWNUSXSLBU-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 4.15
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 1003.5122

PK$SPLASH: splash10-0udi-9151211000-998b4455a3132226c655
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  111.11721 17.0 23
  127.03744 21.0 28
  127.11528 23.0 31
  147.06898 25.0 34
  161.13121 20.0 27
  172.93509 27.0 37
  209.11809 18.0 24
  225.06502 33.0 45
  243.07678 18.0 24
  251.17191 62.0 84
  251.18738 18.0 24
  253.18805 20.0 27
  268.17221 34.0 46
  269.17007 35.0 47
  269.18994 78.0 106
  269.20456 49.0 66
  270.19504 59.0 80
  279.12012 37.0 50
  279.22427 16.0 22
  287.18625 60.0 81
  314.22382 18.0 24
  378.28171 31.0 42
  395.28445 21.0 28
  397.23663 44.0 60
  401.23608 38.0 52
  413.29279 16.0 22
  414.30392 69.0 94
  419.24631 81.0 110
  431.311 24.0 33
  432.32755 16.0 22
  457.27573 18.0 24
  528.32037 18.0 24
  545.34235 47.0 64
  546.34192 47.0 64
  562.33691 16.0 22
  645.75488 23.0 31
  667.08881 18.0 24
  674.40125 19.0 26
  678.40875 16.0 22
  687.24744 20.0 27
  692.44818 26.0 35
  697.33789 19.0 26
  697.36609 36.0 49
  726.45837 18.0 24
  741.44495 16.0 22
  841.39313 22.0 30
  841.43719 20.0 27
  842.41315 16.0 22
  842.44434 18.0 24
  858.41827 16.0 22
  1003.474 127.0 172
  1003.51984 737.0 999
  1003.57159 100.0 136
//