ACCESSION: MSBNK-RIKEN-PR308989
RECORD_TITLE: Solasodine base + O-Hex-Hex-Hex-Pen; 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$NAME: Solasodine base + O-Hex-Hex-Hex-Pen
CH$COMPOUND_CLASS: Steroidal saponins
CH$FORMULA: C₅₀H₈₁NO₂₁
CH$EXACT_MASS: 1032.184
CH$SMILES: OCC%10OC(OC2C(OC(CO)C(O)C2(OC1OCC(O)C(O)C1(O)))OC9C(O)C(O)C(OC8CC7=CCC6C(CCC5(C)(C6(CC4OC3(NCC(C)CC3)C(C)C45)))C7(C)CC8)OC9(CO))C(O)C(O)C%10(O)
CH$IUPAC: InChI=1S/C50H81NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h5,20-21,23-47,51-63H,6-19H2,1-4H3
CH$LINK: INCHIKEY BYMOGFTUZUEFHY-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 4.69
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 1076.5322

PK$SPLASH: splash10-001i-9000000010-ae082e53396f2a04d66a
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  73.03081 22.0 9
  103.02967 20.0 8
  110.95916 21.0 8
  113.025 19.0 7
  119.42404 30.0 12
  125.02898 25.0 10
  143.03273 37.0 14
  157.02681 17.0 7
  161.05139 20.0 8
  205.70325 16.0 6
  263.53629 18.0 7
  382.74536 19.0 7
  394.61011 22.0 9
  434.39294 33.0 13
  488.61002 17.0 7
  516.78003 18.0 7
  530.43237 17.0 7
  545.86047 18.0 7
  546.67249 25.0 10
  574.35992 17.0 7
  574.37775 57.0 22
  574.39496 71.0 27
  574.41412 17.0 7
  575.36279 71.0 27
  575.40338 32.0 12
  576.38245 74.0 29
  582.85907 20.0 8
  605.20526 19.0 7
  661.29126 36.0 14
  670.40631 18.0 7
  683.401 21.0 8
  736.4339 33.0 13
  736.46613 18.0 7
  737.43433 60.0 23
  868.42102 17.0 7
  868.45392 124.0 48
  868.50146 159.0 62
  868.57202 18.0 7
  869.44147 17.0 7
  869.48389 32.0 12
  870.46857 17.0 7
  871.46002 16.0 6
  898.48511 192.0 74
  898.53308 23.0 9
  899.45703 21.0 8
  899.48944 33.0 13
  899.56604 19.0 7
  900.44916 18.0 7
  900.49896 74.0 29
  901.48541 18.0 7
  903.24451 20.0 8
  1012.22626 45.0 17
  1022.08228 16.0 6
  1030.52246 2581.0 999
  1030.59998 16.0 6
  1031.37292 24.0 9
  1031.44983 18.0 7
  1031.52405 1210.0 468
  1031.58496 111.0 43
  1032.54126 374.0 145
  1032.60645 17.0 7
  1033.49353 43.0 17
  1033.54187 37.0 14
  1076.46057 17.0 7
  1076.53027 774.0 300
//