MassBank MassBank Search Contents Download

MassBank Record: MSBNK-RIKEN-PR310690

Soyasapogenol A base + O-HexA-Hex-Hex, O-Pen-4AcetylHex; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN-PR310690
RECORD_TITLE: Soyasapogenol A base + O-HexA-Hex-Hex, O-Pen-4AcetylHex; 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$NAME: Soyasapogenol A base + O-HexA-Hex-Hex, O-Pen-4AcetylHex
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C67H104O33
CH$EXACT_MASS: 1437.536
CH$SMILES: CC(=O)OCC1OC(OC2C(O)COC(OC3C(O)C(C)(C)CC4C5=CCC6C7(C)CCC(OC8OC(C(O)C(O)C8OC8OC(CO)C(O)C(O)C8OC8OC(CO)C(O)C(O)C8O)C(O)=O)C(C)(CO)C7CCC6(C)C5(C)CCC34C)C2O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
CH$IUPAC: InChI=1S/C67H104O33/c1-26(71)87-24-35-48(89-27(2)72)52(90-28(3)73)53(91-29(4)74)61(94-35)96-47-32(75)23-88-57(46(47)83)100-55-54(84)62(5,6)20-31-30-12-13-37-64(8)16-15-38(65(9,25-70)36(64)14-17-67(37,11)66(30,10)19-18-63(31,55)7)95-60-51(44(81)43(80)49(97-60)56(85)86)99-59-50(42(79)40(77)34(22-69)93-59)98-58-45(82)41(78)39(76)33(21-68)92-58/h12,31-55,57-61,68-70,75-84H,13-25H2,1-11H3,(H,85,86)
CH$LINK: INCHIKEY YZNCIXVBVQRGQN-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 6.26
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 1437.6483

PK$SPLASH: splash10-001i-0249613016-aa8086414b928a2fa0e4
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
  109.03192 27.0 41
  163.05199 17.0 26
  169.05301 85.0 128
  170.05305 26.0 39
  171.04135 33.0 50
  199.97404 25.0 38
  211.0596 20.0 30
  212.06612 18.0 27
  221.15376 20.0 30
  234.20073 25.0 38
  237.17943 20.0 30
  259.20175 23.0 35
  271.06586 36.0 54
  271.07678 95.0 143
  271.0881 61.0 92
  272.0744 17.0 26
  272.08548 18.0 27
  283.2131 19.0 29
  289.09509 28.0 42
  301.85498 17.0 26
  321.07959 17.0 26
  325.10593 18.0 27
  331.05212 17.0 26
  331.10275 664.0 999
  332.10452 77.0 116
  332.11942 26.0 39
  333.11911 29.0 44
  334.10495 25.0 38
  381.29666 24.0 36
  383.30978 18.0 27
  399.29483 17.0 26
  421.3569 49.0 74
  439.33041 21.0 32
  439.35605 61.0 92
  440.35886 20.0 30
  441.36929 25.0 38
  457.34943 35.0 53
  457.36075 67.0 101
  458.01834 19.0 29
  458.37329 50.0 75
  459.39417 23.0 35
  475.37259 19.0 29
  476.39035 17.0 26
  501.1297 17.0 26
  501.15701 28.0 42
  501.17502 35.0 53
  548.51776 18.0 27
  559.05194 17.0 26
  597.35754 17.0 26
  615.37054 55.0 83
  615.39185 122.0 184
  616.37103 22.0 33
  616.40057 18.0 27
  621.15576 19.0 29
  633.36841 17.0 26
  634.41827 43.0 65
  639.19061 40.0 60
  651.40979 40.0 60
  652.4071 24.0 36
  653.42664 20.0 30
  669.16394 18.0 27
  747.44995 30.0 45
  794.93414 20.0 30
  801.19952 18.0 27
  810.63507 17.0 26
  813.46887 22.0 33
  824.24487 18.0 27
  872.10303 34.0 51
  886.47992 17.0 26
  896.75281 18.0 27
  919.54205 22.0 33
  925.27167 20.0 30
  937.46295 20.0 30
  937.50372 38.0 57
  937.53815 20.0 30
  938.10791 23.0 35
  938.49207 18.0 27
  939.47467 17.0 26
  939.53302 18.0 27
  940.53534 22.0 33
  941.50757 18.0 27
  943.5246 17.0 26
  957.49884 17.0 26
  958.49097 18.0 27
  959.23981 20.0 30
  975.52307 219.0 329
  976.46887 18.0 27
  976.5094 114.0 172
  976.55609 17.0 26
  977.50641 20.0 30
  978.51379 21.0 32
  982.46179 33.0 50
  1013.48999 20.0 30
  1071.56226 18.0 27
  1096.56897 21.0 32
  1115.5896 31.0 47
  1188.0697 24.0 36
  1207.56775 18.0 27
  1225.1532 23.0 35
  1274.51367 21.0 32
  1276.55066 23.0 35
  1276.59338 20.0 30
  1357.60999 36.0 54
  1357.65906 20.0 30
  1421.61694 17.0 26
  1437.11169 17.0 26
  1437.25952 19.0 29
  1437.64722 311.0 468
//

system version 2.2.6-SNAPSHOT
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo